3-beta-Chloropregn-5-en-20-one
Basic information
- CAS
1906-01-0- Standard SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
OIDXWRLKJLJKRZ-QGVNFLHTSA-N- Molecular formula
- C21H31ClO
- Average molar mass
- 334.9 g/mol
- Monoisotopic mass
- 334.2063433
Names & identifiers
- Preferred name
- 3-beta-Chloropregn-5-en-20-one
- IUPAC
- 1-[(3S,8S,9S,10R,13S,14S,17S)-3-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Names & synonyms
1906-01-03-beta-Chloropregn-5-en-20-one3-chloropregn-5-en-20-onePregn-5-en-20-one, 3-beta-chloro-3-beta-Chloro-delta(sup 5)-pregnen-20-one3beta-Chloropregn-5-en-20-onePregn-5-en-20-one, 3-chloro-, (3-beta)-SCHEMBL9622743DTXSID10940625
Database identifiers
- CAS
1906-01-0- PubChem CID
- 200385
- DTXSID
DTXSID10940625- EC Number
- 149-947-2
- Nikkaji
- J67.011A
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 552
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
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Related reactions
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Compound notes
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