Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30915653

Structure

InChI Key GXTTUHOVBQMJLW-UHFFFAOYSA-N
Smiles O=C(NCC)C(CC)C(C)CC
InChI
InChI=1/C10H21NO/c1-5-8(4)9(6-2)10(12)11-7-3/h8-9H,5-7H2,1-4H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H21NO
Molecular Weight 171.16
AlogP 3.04
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 32.59
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94333-42-3
NORMAN SUSDAT
PubChem 3024320