Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XD5932E3V5
EPA CompTox DTXSID9062144

Structure

InChI Key CYAKWEQUWJAHLW-UHFFFAOYSA-N
Smiles CC(C)c1ccc(CCl)cc1
InChI
InChI=1S/C10H13Cl/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13Cl1
Molecular Weight 168.07
AlogP 3.55
Number of Rotational Bond 2.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2051-18-5
NORMAN SUSDAT
FDA SRS XD5932E3V5
PubChem 74916
ChemSpider 67477.0