Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 43F7SZ79PP
EPA CompTox DTXSID50212792

Structure

InChI Key FEWPCPCEGBPTAL-UHFFFAOYSA-N
Smiles c1(c(nncc1N)O)Cl
InChI
InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4Cl1N3O1
Molecular Weight 145.0
AlogP 0.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 72.03
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 6339-19-1
NORMAN SUSDAT
FDA SRS 43F7SZ79PP
PubChem 95827
ChemSpider 86506.0