EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID2067618

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID2067618


InChI Key	QTDJRRAARDSWEQ-UHFFFAOYSA-M
Smiles	[Na+].COC(=O)c1cc(cc(OCCCS(=O)(=O)[O-])c1)C(=O)OC
InChI	InChI=1S/C13H16O8S/c1-19-12(14)9-6-10(13(15)20-2)8-11(7-9)21-4-3-5-22(16,17)18/h6-8H,3-5H2,1-2H3,(H,16,17,18)

InChI Key

QTDJRRAARDSWEQ-UHFFFAOYSA-M

Smiles

[Na+].COC(=O)c1cc(cc(OCCCS(=O)(=O)[O-])c1)C(=O)OC

InChI

InChI=1S/C13H16O8S/c1-19-12(14)9-6-10(13(15)20-2)8-11(7-9)21-4-3-5-22(16,17)18/h6-8H,3-5H2,1-2H3,(H,16,17,18)

Property Name	Value
Molecular Formula	C13H16O8S1
Molecular Weight	332.06
AlogP	0.92
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	116.2
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H16O8S1

Molecular Weight

332.06

AlogP

0.92

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

116.2

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	31352-31-5
NORMAN SUSDAT
PubChem	23688946
ChemSpider	148063.0

Resources

Reference

CAS NUMBER

31352-31-5

NORMAN SUSDAT

PubChem

23688946

ChemSpider

148063.0

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

1,3-BENZENEDICARBOXYLIC ACID, 5-(3-SULFOPROPOXY)-, 1,3-DIMETHYL ESTER, SODIUM SALT

Structure

Physicochemical Descriptors

Cross References