Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8S1I71213X
EPA CompTox DTXSID2060175

Structure

InChI Key FDQQNNZKEJIHMS-UHFFFAOYSA-N
Smiles Cc1cc(O)cc(C)c1C
InChI
InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O1
Molecular Weight 136.09
AlogP 2.32
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 527-54-8
NORMAN SUSDAT
FDA SRS 8S1I71213X
PubChem 10696
ChemSpider 10246.0