EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40181302

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40181302


InChI Key	PYMSTJLTQHAJIG-UHFFFAOYSA-N
Smiles	COc1cc(SCC(=O)O)c(cc1OC)C(=O)O
InChI	InChI=1S/C11H12O6S/c1-16-7-3-6(11(14)15)9(4-8(7)17-2)18-5-10(12)13/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)

InChI Key

PYMSTJLTQHAJIG-UHFFFAOYSA-N

Smiles

COc1cc(SCC(=O)O)c(cc1OC)C(=O)O

InChI

InChI=1S/C11H12O6S/c1-16-7-3-6(11(14)15)9(4-8(7)17-2)18-5-10(12)13/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)

Property Name	Value
Molecular Formula	C11H12O6S1
Molecular Weight	272.04
AlogP	1.58
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	93.06
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H12O6S1

Molecular Weight

272.04

AlogP

1.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

93.06

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	26791-94-6
NORMAN SUSDAT
PubChem	3015322
ChemSpider	2283484.0

Resources

Reference

CAS NUMBER

26791-94-6

NORMAN SUSDAT

PubChem

3015322

ChemSpider

2283484.0

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

2-((CARBOXYMETHYL)THIO)-4,5-DIMETHOXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References