2-Chloroestradiol
Basic information
- CAS
88847-87-4- Standard SMILES
C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
GCBCRGZIRHMTNJ-XSSYPUMDSA-N- Molecular formula
- C18H23ClO2
- Average molar mass
- 306.8 g/mol
- Monoisotopic mass
- 306.1386577
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-Chloroestradiol
- IUPAC
- (8R,9S,13S,14S,17S)-2-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 2-chloroestradiol
- Molecular formula
- C18H23ClO2
- Molecular weight
- 306.83
Names & synonyms
2-Chloroestradiol88847-87-4Estra-1,3,5(10)-triene-3,17-diol, 2-chloro-, (17beta)-RefChem:86478CHEMBL3753928(8R,9S,13S,14S,17S)-2-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diolSCHEMBL4749406DTXSID501008525BDBM501357572-Chloroestra-1(10),2,4-triene-3,17-diol(17S)-2-Chloroestra-1(10),2,4-triene-3,17-diolEstra-1,3,5(10)-triene-3,17-diol, 2-chloro-, (17β)-
Database identifiers
- CAS
88847-87-4- PubChem CID
- 67343
- DTXSID
DTXSID501008525- ChEMBL
CHEMBL3753928
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 414
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Compound notes
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