Keyword(s): Human Neurotoxin
Molecule Category Free-form
UNII C6JI2489W2
EPA CompTox DTXSID90897244

Structure

InChI Key FWNNQQDQXAMXMK-UHFFFAOYSA-N
Smiles CC(N)CC1=C(O)C=C(O)C(O)=C1
InChI
InChI=1/C9H13NO3/c1-5(10)2-6-3-8(12)9(13)4-7(6)11/h3-5,11-13H,2,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13NO3
Molecular Weight 183.09
AlogP 0.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 86.71
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 136706-33-7
NORMAN SUSDAT
FDA SRS C6JI2489W2