Dihydrodiethylstilbestrol PubChem CID: 3606
Structure:
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Chemical Safety: Laboratory Chemical Safety Summary (LCSS) Datasheet
Molecular Formula: C18 H22 O2
hexestrol Dihydrodiethylstilbestrol Hexoestrolum Chemical Names: Vitestrol Exestrol More...
Molecular Weight: 270.372 g/mol
Modify:
2019-06-08 Dates: Create:
2005-03-25
A synthetic estrogen that has been used as a hormonal antineoplastic agent. from MeSH Hexestrol is a synthetic hydrogenated derivative of diethylstilbestrol (DES ). Hexestrol exhibits strong affinity for estrogen receptors that are overexpressed in some types of cancers. When conjugated with a neoplastic drug, hexestrol may selectively concentrate the cytotoxic agent in estrogen receptor-rich tumors. This agent may also be mutagenic. (NCI04) from NCIt Hexestrol is a stilbenoid. from ChEBI 1Structures Help New Window 1.12D Structure Help New Window Download
Chemical Structure Depiction
from PubChem 1.23D Conformer Help New Window Get Image Download Interactive Chemical Structure Model Show Hydrogens
Show Atoms Animate from PubChem 2Names and Identifiers Help New Window 2.1Computed Descriptors Help New Window 2.1.1IUPAC Name Help New Window 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol from PubChem 2.1.2InChI Help New Window InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8- 14/h5-12,17-20H,3-4H2,1-2H3 from PubChem 2.1.3InChI Key Help New Window PBBGSZCBWVPOOL-UHFFFAOYSA-N from PubChem 2.1.4Canonical SMILES Help New Window CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O from PubChem 2.2Molecular Formula Help New Window
C18 H22 O2 from PubChem 2.3Other Identifiers Help New Window 2.3.1CAS Help New Window 5635-50-7 from ChemIDplus; DTP/NCI; European Chemicals Agency (ECHA) 84-16-2 from European Chemicals Agency (ECHA) 2.3.2EC Number Help New Window 201-518-1 from European Chemicals Agency (ECHA) 227-082-2 from European Chemicals Agency (ECHA) 2.3.3NSC Number Help New Window 757393 from DTP/NCI 229419 from DTP/NCI 2.3.4Wikipedia Help New Window Hexestrol from Wikipedia 2.4Synonyms Help New Window 2.4.1MeSH Entry Terms Help New Window Dihydrodiethylstilbestrol Hexestrol Hexestrol, (R*,R*)-(+-)-Isomer Hexestrol, (R*,S*)-Isomer Hexestrol, (R-(R*,R*))-Isomer Hexestrol, (S-(R*,R*))-Isomer from MeSH 2.4.2Depositor-Supplied Synonyms Help New Window hexestrol Dihydrodiethylstilbestrol Hexoestrolum Vitestrol Exestrol 5635-50-7 4,4'-(1,2-Diethylethylene)diphenol Stilbestrol, dihydro- Hexanestrol Synoestrolum Cycloestrol 4,4'-(hexane-3,4-diyl)diphenol Esestrolo [DCIT] 84-16-2 Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis- Hexestrolum [INN-Latin] Hexane, 3,4-bis(4-hydroxyphenyl)- EINECS 227-082-2 3,4-Bis(p-hydroxyphenyl)hexane Hormoestrol Syntrogene Synthovo Phenol, 4,4'-(1,2-diethylethylene)di- CHEBI:31669 PBBGSZCBWVPOOL-UHFFFAOYSA-N Hexestrol [INN] meso-3,4-bis[4-hydroxyphenyl]-hexane 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol 4-[1-ethyl-2-(4-hydroxyphenyl)butyl]phenol Hexestrolum Esestrolo (+-)-Hexoestrol DL-Dea Hexestrol [INN:NF] 4,2-Diethylethylene)diphenol SR-05000001870 4,4'-(1,2-Diethyl-1,2-Ethanediyl)Bis-,(R*,S*)-Pheno Hexastrol MFCD00068996 NSC 35752 Phenol,4'-(1,2-diethylethylene)di- Prestwick_80 Hexestrol, (R*,R*)-(+-)-Isomer (+-)-4,4'-(1,2-Diethylethylene)diphenol Spectrum_000487 Phenol, (+-)-4,4'-(1,2-diethylethylene)di- Hexestrol (JAN/INN) Phenol, 4,4'-(1,2-diethylethylene)di-, (+-)- Prestwick0_000699 Prestwick1_000699 Prestwick2_000699 Prestwick3_000699 Spectrum2_000891 Spectrum3_000560 Spectrum4_000392 Spectrum5_001475 AC1L1GB2 AC1Q7A5C CHEMBL6615 Oprea1_380638 BSPBio_000857 BSPBio_002239 KBioGR_000943 KBioSS_000967 MLS002153963 DivK1c_000443 SCHEMBL154886 SPECTRUM1500632 SPBio_000702 SPBio_002778 BPBio1_000943 GTPL2823 Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)-(+-)- 4,4'-hexane-3,4-diyldiphenol Hexane,4-bis(4-hydroxyphenyl)- HMS501G05 KBio1_000443 KBio2_000967 KBio2_003535 KBio2_006103 KBio3_001739 NINDS_000443 3,4-bis(4-hydroxyphenyl) hexane HMS1570K19 HMS1921M07 HMS2097K19 HMS2235O21 HMS3369N07 HMS3656I04 HMS3714K19 Pharmakon1600-01500632 BCP03061 KS-000010QT 4,4-(1,2-diethylethylene)diphenol CCG-39630 NSC229419 NSC757393 STK366320 AKOS005442984 MCULE-9758275547 NSC-229419 NSC-757393 IDI1_000443 NCGC00094818-01 NCGC00094818-02 NCGC00094818-03 NCGC00094818-04 NCGC00094818-05 NCGC00094818-06 NCGC00094818-08 AC-12485 AN-37058 SMR001233302 SBI-0051565.P002 LS-104375 LS-175725 TR-031547 AB00052132 D0494 FT-0621827 FT-0652884 X5839 C13101 D01641 Phenol,4'-(1,2-diethyl-1,2-ethanediyl)bis- AB00052132_08 Phenol, 4,4'-(1,2-diethylethylene)di- (8CI) I14-7821 SR-05000001870-1 SR-05000001870-3 SR-05000001870-4 BRD-A01078468-001-05-6 BRD-A01078468-001-08-0 Phenol, 4,4'-(1,2-diethyl-1,2-ethylenediyl)bis-, (R*,R*)-(+-)- from PubChem 3Chemical and Physical Properties Help New Window 3.1Computed Properties Help New Window
Property Name Property Value
Molecular Weight 270.372 g/mol
XLogP3-AA 5.2
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 5
Exact Mass 270.162 g/mol
Monoisotopic Mass 270.162 g/mol
Topological Polar Surface Area 40.5 A^2
Heavy Atom Count 20 Property Name Property Value
Formal Charge 0
Complexity 235
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 2
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes from PubChem 3.2Experimental Properties Help New Window 3.2.1Color/Form Help New Window NEEDLES FROM BENZENE , THIN PLATES FROM DIL ALC The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 616 from HSDB WHITE CRYSTALLINE POWDER Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 920 from HSDB 3.2.2Odor Help New Window ODORLESS Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 920 from HSDB 3.2.3Melting Point Help New Window 185-188 DEG C The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 616 from HSDB 3.2.4Solubility Help New Window FREELY SOL IN ETHER; SOL IN ACETONE , ALCOHOL, METHANOL , DILUTE SOLN OF ALKALI HYDROXIDES, VEGETABLE OILS UPON SLIGHT WARMING; SLIGHTLY SOL IN BENZENE , CHLOROFORM ; PRACTICALLY INSOL IN WATER , DIL MINERAL ACIDS The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 616 from HSDB 3.2.5Stability/Shelf Life Help New Window SENSITIVE TO LIGHT Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 440 from HSDB 3.2.6Refractive Index Help New Window INDEX OF REFRACTION: 1.495 (ALPHA), 1.565 (BETA), 1.687 (GAMMA) Sunshine, I. (ed.). CRC Handbook of Analytical Toxicology. Cleveland: The Chemical Rubber Co., 1969., p. 307 from HSDB 3.2.7Other Experimental Properties Help New Window CRYSTALS; MP: 137-139 DEG C /DIACETATE/ The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 616 from HSDB CRYSTALS FROM PETROLEUM ETHER; MP: 127-128 DEG C /DIPROPIONATE/ The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 616 from HSDB AXIAL ANGLE: 2V= 80 DEG; OPTIC SIGN: + Sunshine, I. (ed.). CRC Handbook of Analytical Toxicology. Cleveland: The Chemical Rubber Co., 1969., p. 307 from HSDB 4Spectral Information Help New Window 4.11D NMR Spectra Help New Window 4.1.11H NMR Spectra Help New Window Instrument Name Varian CFT -20
Copyright © 2009 -2018 Bio -Rad Laboratories, Inc. All Copyright Rights Reserved. Thumbnail
from SpectraBase 4.1.213C NMR Spectra Help New Window Showing 2 of 5 View More Source of Sample MCB Manufacturing Chemists, Norwood, Ohio
Copyright © 1980, 1981-2018 Bio-Rad Laboratories, Inc. All Copyright Rights Reserved.
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from SpectraBase Source of Sample Sigma Chemical Company, St. Louis, Missouri
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from SpectraBase 4.2Mass Spectrometry Help New Window Mass Spectrometry Committee of the Toxicology Section of Source of Spectrum the American Academy of Forensic Sciences
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from SpectraBase 4.2.1GC-MS Help New Window Showing 2 of 8 View More NIST 234141 Number
Library Main library
Total 91 Peaks m/z Top 135 Peak
m/z 2nd 107 Highest
m/z 3rd 134 Highest
Thumbn ail
from NIST NIST 374877 Number
Library Main library
Total 118 Peaks m/z Top 135 Peak m/z 2nd 107 Highest
m/z 3rd 134 Highest
Thumbn ail
from NIST 4.2.2MS-MS Help New Window NIST 1053737 Number
Instrume IT/ion trap nt Type
Collision 0 Energy
Spectru MS2 m Type
Precurso [M+H]+ r Type
Precurso 271.1693 r m/z Total 97 Peaks m/z Top 252.9 Peak
m/z 2nd 211 Highest
m/z 3rd 225.1 Highest
Thumbn ail
from NIST 4.3UV Spectra Help New Window MAX ABSORPTION (0.1 N NAOH): 295 NM (A= 170, 1%, 1 CM); 242 NM (A= 965, 1%, 1 CM) Sunshine, I. (ed.). CRC Handbook of Analytical Toxicology. Cleveland: The Chemical Rubber Co., 1969., p. 265 from HSDB 4.3.1UV-VIS Spectra Help New Window Copyright © 2008 -2018 Bio -Rad Laboratories, Inc. All Copyright Rights Reserved. Thumbnail
from SpectraBase 4.4IR Spectra Help New Window IR: 3:672A (Aldrich Library of Infrared Spectra, IR Spectra Aldrich Chemical Co, Milwaukee, WI) from HSDB 4.4.1FTIR Spectra Help New Window Showing 2 of 3 View More Technique KBr WAFER
MCB MANUFACTURING CHEMISTS, NORWOOD, Source of Sample OHIO
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from SpectraBase Technique KBr WAFER
Source of Sample Sigma Chemical Company, St. Louis, Missouri
Copyright © 1980, 1981-2018 Bio-Rad Laboratories, Inc. All Copyright Rights Reserved.
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from SpectraBase 4.4.2ATR-IR Spectra Help New Window Instrument Name Bio -Rad FTS
Technique ATR-Neat (DuraSamplIR II) ground
Source of Spectrum Forensic Spectral Research Source of Sample Steraloids Inc.
Catalog Number H0200-000
Lot Number H569
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from SpectraBase 4.5Raman Spectra Help New Window Technique FT-Raman
Source of Spectrum Forensic Spectral Research
Source of Sample Steraloids Inc.
Catalog Number H0200 -000
Lot Number H569
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from SpectraBase 5Related Records Help New Window 5.1Related Compounds with Annotation Help New Window 8,184 items View More Rows & Details Download Sort by Descending Compound CID
Molecular Compound Molecular Structure Name Weight, CID Formula g/mol
1752 4-Nonylphenol C15 H24 O 220.356
3049 Oestrasid C18 H18 O2 266.34
Molecular Compound Molecular Structure Name Weight, CID Formula g/mol
4-[4-(4-
3054 Hydroxyphenyl)hex-3- C18 H20 O2 268.356 en-3-yl]phenol
Nordihydroguaiaretic
4534 C H O 302.37 acid 18 22 4
2,2-Bis(4-hydroxy-3-
6620 C H O 256.345 methylphenyl)propane 17 20 2
• 1
• 2 • 3 • ... • 1,637 • Next
from PubChem 5.2Related Compounds Help New Window
Same Connectivity 8 Records
Same Stereo 3 Records
Same Isotope 5 Records
Same Parent, Connectivity 14 Records
Same Parent, Stereo 6 Records
Same Parent, Isotope 11 Records Same Parent, Exact 4 Records
Mixtures, Components, and
6 Records Neutralized Forms
Similar Compounds 10,220 Records
Similar Conformers 307 Records from PubChem 5.3Substances Help New Window 5.3.1Related Substances Help New Window
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AN PharmaTech (Chemical Vendors)
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External ID: AN-37058 (URL not provided...)
Bide Pharmatech Ltd. (Chemical Vendors)
PubChem SID: 315508428
External ID: BD133329
Chembase.cn (Chemical Vendors)
PubChem SID: 162089920
External ID: 102509
Chemieliva Pharmaceutical Co., Ltd (Chemical Vendors)
PubChem SID: 349126676
External ID: PBCM0644822 (URL not provided...)
ChemMol (Chemical Vendors)
PubChem SID: 126630588
External ID: 30102240 PubChem SID: 126684562
External ID: 49423212 iChemical Technology USA Inc (Chemical Vendors)
PubChem SID: 318021970
External ID: EBD6134
ISpharm (Chemical Vendors)
PubChem SID: 93620729
External ID: I14-7821
NovoSeek (Chemical Vendors)
PubChem SID: 57321892
External ID: 3606
ORST SMALL MOLECULE SCREENING CENTER (Research and Development)
PubChem SID: 26679915
External ID: 01500632 (URL not provided...)
Thomson Pharma (Journal Publishers, Subscription Services)
PubChem SID: 15021416
External ID: 00508129
Wubei-Biochem (Chemical Vendors)
PubChem SID: 342427491
External ID: WB019512SU
PubChem SID: 342427497
External ID: WU021872CA from PubChem 5.4Entrez Crosslinks Help New Window
PubMed 81 Records
Taxonomy 5 Records
OMIM 1 Record
Gene 63 Records from PubChem 6Chemical Vendors Help New Window Showing 1 Substance per Vendor View All View in Entrez Download MolPort PubChem SID: 89362456 Purchasable Chemical: MolPort-002-319-524 BLD Pharm PubChem SID: 375297372 Purchasable Chemical: BD133329 Aurora Fine Chemicals LLC PubChem SID: 300397839 Purchasable Chemical: A24.069.849 Acadechem PubChem SID: 381706371 Purchasable Chemical: ACDR-031547 Mcule PubChem SID: 169959877 Purchasable Chemical: MCULE-9758275547 Race Chemical PubChem SID: 252220045 Purchasable Chemical: RV022508675 (URL not provided...) Boc Sciences PubChem SID: 375938847 Purchasable Chemical: 59386-02-6 Parchem PubChem SID: 316968103 Purchasable Chemical: 30608 LabNetwork, a WuXi AppTec Company PubChem SID: 346711133 Purchasable Chemical: LN00235920 AKos Consulting & Solutions PubChem SID: 131725611 Purchasable Chemical: AKOS005442984 Adooq BioScience PubChem SID: 136340290 Purchasable Chemical: Hexestrol Ambeed PubChem SID: 377386025 Purchasable Chemical: A228315 MP Biomedicals PubChem SID: 85083255 Purchasable Chemical: 100490 Tractus PubChem SID: 135556596 Purchasable Chemical: TR-031547 (URL not provided...) BioChemPartner PubChem SID: 375583323 Purchasable Chemical: BCP03061 BioCrick PubChem SID: 382165353 Purchasable Chemical: BCC4484 abcr GmbH PubChem SID: 316410456 Purchasable Chemical: AB141643 Finetech Industry Limited PubChem SID: 164805963 Purchasable Chemical: FT-0621827 TCI (Tokyo Chemical Industry) PubChem SID: 87567163 Purchasable Chemical: D0494 Hangzhou APIChem Technology PubChem SID: 92711716 Purchasable Chemical: AC-12485 (URL not provided...) Vitas-M Laboratory PubChem SID: 58003224 Purchasable Chemical: STK366320 King Scientific PubChem SID: 346444821 Purchasable Chemical: KS-000010QT Hairui Chemical PubChem SID: 375671916 Purchasable Chemical: HR145076 eNovation Chemicals PubChem SID: 376023931 Purchasable Chemical: D527529 AK Scientific, Inc. (AKSCI) PubChem SID: 252552940 Purchasable Chemical: X5839 from PubChem 7Drug and Medication Information Help New Window 7.1Therapeutic Uses Help New Window Antineoplastic Agents, Hormonal; Estrogens, Non-Steroidal National Library of Medicine's Medical Subject Headings online file (MeSH, 1999) from HSDB A SYNTHETIC ESTROGEN.