Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9PB481H025
EPA CompTox DTXSID5020815

Structure

InChI Key AVUYXHYHTTVPRX-UHFFFAOYNA-N
Smiles CC1CN1P(=O)(N1CC1C)N1CC1C
InChI
InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-,10-,11-,12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18N3O1P1
Molecular Weight 215.12
AlogP 1.21
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 26.1
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 57-39-6
NORMAN SUSDAT
FDA SRS 9PB481H025
ChemSpider 54938.0