Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key HDVACZKUDFXXJL-UHFFFAOYSA-N
Smiles O=CC(=CC1=CC=C(C=C1Cl)C(C)(C)C)CCCl
InChI
InChI=1/C15H18Cl2O/c1-15(2,3)13-5-4-12(14(17)9-13)8-11(10-18)6-7-16/h4-5,8-10H,6-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18Cl2O
Molecular Weight 284.07
AlogP 4.85
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 83763-17-1
NORMAN SUSDAT
PubChem 3019266