Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 325S3ZAQ7B
EPA CompTox DTXSID00182956

Structure

InChI Key VCBSSHVDTFGHBF-UHFFFAOYSA-N
Smiles CN1c2c(cc(Cl)cc2)C(=NCC1=O)C1(Cl)CCCCC1
InChI
InChI=1S/C16H18Cl2N2O/c1-20-13-6-5-11(17)9-12(13)15(19-10-14(20)21)16(18)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18Cl2N2O1
Molecular Weight 324.08
AlogP 4.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 32.67
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 28781-62-6
NORMAN SUSDAT
FDA SRS 325S3ZAQ7B
PubChem 119841
ChemSpider 106921.0