SODIUM 3-PYRIDYLPROPYLSULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID3071010

Structure

InChI Key UHMHHZVZTQTRBR-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])CCCC1=NC=CC=C1
InChI
InChI=1/C8H11NO3S.Na/c10-13(11,12)7-3-5-8-4-1-2-6-9-8;/h1-2,4,6H,3,5,7H2,(H,10,11,12);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11NO3S
Molecular Weight 223.03
AlogP -2.44
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 70.09
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68039-20-3
NORMAN SUSDAT
PubChem 14440195
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