EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50164949

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50164949


InChI Key	SOTZTDVEALQINY-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C=1C=C(C(O)=C(C1)C)C
InChI	InChI=1/C8H10O4S.Na/c1-5-3-7(13(10,11)12)4-6(2)8(5)9;/h3-4,9H,1-2H3,(H,10,11,12);/q;+1/p-1

InChI Key

SOTZTDVEALQINY-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C=1C=C(C(O)=C(C1)C)C

InChI

InChI=1/C8H10O4S.Na/c1-5-3-7(13(10,11)12)4-6(2)8(5)9;/h3-4,9H,1-2H3,(H,10,11,12);/q;+1/p-1

Property Name	Value
Molecular Formula	C8H10O4S
Molecular Weight	224.01
AlogP	-2.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	77.43
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H10O4S

Molecular Weight

224.01

AlogP

-2.37

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

77.43

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	15205-65-9
NORMAN SUSDAT
PubChem	89090

Resources

Reference

CAS NUMBER

15205-65-9

NORMAN SUSDAT

PubChem

89090

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

SODIUM 4-HYDROXY-3,5-DIMETHYLBENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References