SODIUM 2-HYDROXYINDAN-5-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40987200

Structure

InChI Key YONDSUKOHFMYRL-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C1=CC=C2C(=C1)CC(O)C2
InChI
InChI=1/C9H10O4S.Na/c10-8-3-6-1-2-9(14(11,12)13)5-7(6)4-8;/h1-2,5,8,10H,3-4H2,(H,11,12,13);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O4S
Molecular Weight 236.01
AlogP -2.95
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 77.43
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 67851-69-8
NORMAN SUSDAT
PubChem 3017800
CONTENTS