Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7ORX40JDQ9
EPA CompTox DTXSID90929059

Structure

InChI Key VPXVRVAKKVBOLA-UHFFFAOYSA-N
Smiles O=C(OCCCC)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C
InChI
InChI=1/C13H15Cl3O3/c1-3-4-5-18-13(17)8(2)19-12-7-10(15)9(14)6-11(12)16/h6-8H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15Cl3O3
Molecular Weight 324.01
AlogP 4.76
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 13557-98-7
NORMAN SUSDAT
FDA SRS 7ORX40JDQ9
PubChem 114545