Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 79XTL2H0HR
EPA CompTox DTXSID9064211

Structure

InChI Key XVNBMCIQCILWHP-UHFFFAOYSA-N
Smiles ClCCn1c(=O)n(CCCl)c(=O)n(CCCl)c1=O
InChI
InChI=1S/C9H12Cl3N3O3/c10-1-4-13-7(16)14(5-2-11)9(18)15(6-3-12)8(13)17/h1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12Cl3N3O3
Molecular Weight 314.99
AlogP -0.11
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 66.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 6299-37-2
NORMAN SUSDAT
FDA SRS 79XTL2H0HR
PubChem 80532
ChemSpider 72731.0