Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UN0DL0NR1U
EPA CompTox DTXSID9047120

Structure

InChI Key JNHLHPMTMTYLCP-UHFFFAOYSA-N
Smiles CC(=O)c1c(C)cc(cc1C)C(C)(C)C
InChI
InChI=1S/C14H20O/c1-9-7-12(14(4,5)6)8-10(2)13(9)11(3)15/h7-8H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O1
Molecular Weight 204.15
AlogP 3.8
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 2040-10-0
NORMAN SUSDAT
FDA SRS UN0DL0NR1U
PubChem 74879
ChemSpider 67442.0