Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BO5VQM4V2C
EPA CompTox DTXSID30198989

Structure

InChI Key JSOXHHYKGWBWGR-UHFFFAOYSA-N
Smiles CC(C)c1c(C)c(Cl)ccc1O
InChI
InChI=1S/C10H13ClO/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-6,12H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13Cl1O1
Molecular Weight 184.07
AlogP 3.48
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 50992-43-3
NORMAN SUSDAT
FDA SRS BO5VQM4V2C
PubChem 3016582
ChemSpider 2284509.0