2-METHYL-1-PHENOL-4-SULFONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E2JD2K5E4L
EPA CompTox DTXSID40424165

Structure

InChI Key BZOVBIIWPDQIHF-UHFFFAOYSA-N
Smiles Cc1c(O)cccc1[S](O)(=O)=O
InChI
InChI=1S/C7H8O4S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O4S1
Molecular Weight 188.01
AlogP 0.95
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 74.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 7134-04-5
NORMAN SUSDAT
FDA SRS E2JD2K5E4L
PubChem 407379
ChemSpider 360432.0
CONTENTS