1-Chloroestradiol
Basic information
- CAS
95846-28-9- Standard SMILES
C[C@]12CC[C@@H]3c4c(Cl)cc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
CKBZCMHPOSSDAN-PEEYHIECSA-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
- 1-Chloroestradiol
- IUPAC
- (8S,9S,13S,14S,17S)-1-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 1-chloroestradiol
- Molecular formula
- C18H23ClO2
- Molecular weight
- 0
Names & synonyms
1-Chloroestradiol95846-28-9RefChem:75447(8S,9S,13S,14S,17S)-1-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diolDTXSID609147901-Chloroestra-1(10),2,4-triene-3,17-diol1-Chloroestra-1(10),2,4-triene-3,17beta-diolEstra-1,3,5(10)-triene-3,17-diol, 1-chloro-, (17beta)-1-chloro-1,3,5(10)-estratriene-3,17β-diol
Database identifiers
- CAS
95846-28-9- PubChem CID
- 67379
- DTXSID
DTXSID60914790
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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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