Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6ORH4G6IU4
EPA CompTox DTXSID60149989

Structure

InChI Key BUQNXFUMFXFRKC-UHFFFAOYSA-N
Smiles CCc1c(C)cc(O)cc1
InChI
InChI=1S/C9H12O/c1-3-8-4-5-9(10)6-7(8)2/h4-6,10H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O1
Molecular Weight 136.09
AlogP 2.26
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1123-94-0
NORMAN SUSDAT
FDA SRS 6ORH4G6IU4
PubChem 70750
ChemSpider 63915.0