Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GP3L97PZB8
EPA CompTox DTXSID40236326

Structure

InChI Key JCHJBEZBHANKGA-UHFFFAOYSA-N
Smiles COc1cc(C)cc(C)c1
InChI
InChI=1S/C9H12O/c1-7-4-8(2)6-9(5-7)10-3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O1
Molecular Weight 136.09
AlogP 2.31
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 874-63-5
NORMAN SUSDAT
FDA SRS GP3L97PZB8
PubChem 70126
ChemSpider 12840.0