EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90239943

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90239943


InChI Key	VRRGRVBJGRIZGA-UHFFFAOYSA-N
Smiles	COc1cc(SCC(=O)O)c(OC)cc1Cl
InChI	InChI=1S/C10H11ClO4S/c1-14-7-4-9(16-5-10(12)13)8(15-2)3-6(7)11/h3-4H,5H2,1-2H3,(H,12,13)

InChI Key

VRRGRVBJGRIZGA-UHFFFAOYSA-N

Smiles

COc1cc(SCC(=O)O)c(OC)cc1Cl

InChI

InChI=1S/C10H11ClO4S/c1-14-7-4-9(16-5-10(12)13)8(15-2)3-6(7)11/h3-4H,5H2,1-2H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H11Cl1O4S1
Molecular Weight	262.01
AlogP	2.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	55.76
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H11Cl1O4S1

Molecular Weight

262.01

AlogP

2.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

55.76

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	93962-55-1
NORMAN SUSDAT
PubChem	3023060
ChemSpider	2289370.0

Resources

Reference

CAS NUMBER

93962-55-1

NORMAN SUSDAT

PubChem

3023060

ChemSpider

2289370.0

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

((4-CHLORO-2,5-DIMETHOXYPHENYL)THIO)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References