1-Ethyl-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylic acid
Basic information
- CAS
109784-48-7- Standard SMILES
CCC1C2CCc3cc(O)ccc3C2CCC1(C)C(=O)O- InChIKey
GEGYYIFBFKSCPK-UHFFFAOYSA-N- Molecular formula
- C18H24O3
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.17254462
Names & identifiers
- Preferred name
- 1-Ethyl-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylic acid
- IUPAC
- 1-ethyl-7-hydroxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
Names & synonyms
1-ethyl-7-hydroxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid1-Ethyl-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylic acidSCHEMBL5088079DTXSID50964027109784-48-7NS00003537Q25091498
Database identifiers
- CAS
109784-48-7、482-49-5- PubChem CID
- 101706
- DTXSID
DTXSID20275970
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 407
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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