Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RE400VN2B4
EPA CompTox DTXSID10213725

Structure

InChI Key BWAPJIHJXDYDPW-UHFFFAOYSA-N
Smiles Cc1cc(N)c(C)cc1N
InChI
InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N2
Molecular Weight 136.1
AlogP 1.47
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 52.04
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 6393-01-7
NORMAN SUSDAT
FDA SRS RE400VN2B4
PubChem 160824
ChemSpider 141303.0