Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W3NQS6958W
EPA CompTox DTXSID90210111

Structure

InChI Key GVEDOIATHPCYGS-UHFFFAOYSA-N
Smiles Cc1cc(ccc1)c1cc(C)ccc1
InChI
InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14
Molecular Weight 182.11
AlogP 3.97
Number of Rotational Bond 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 612-75-9
NORMAN SUSDAT
FDA SRS W3NQS6958W
PubChem 11931
ChemSpider 11437.0