EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20352412

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20352412


InChI Key	NDKGQQDWNLMZND-UHFFFAOYSA-N
Smiles	C1=CC=C(C(=C1)C(=O)O)SCCC(=O)O
InChI	InChI=1S/C10H10O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)

InChI Key

NDKGQQDWNLMZND-UHFFFAOYSA-N

Smiles

C1=CC=C(C(=C1)C(=O)O)SCCC(=O)O

InChI

InChI=1S/C10H10O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C10H10O4S1
Molecular Weight	226.03
AlogP	1.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	74.6
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H10O4S1

Molecular Weight

226.03

AlogP

1.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

74.6

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	41907-42-0
NORMAN SUSDAT
PubChem	726127
ChemSpider	634052.0

Resources

Reference

CAS NUMBER

41907-42-0

NORMAN SUSDAT

PubChem

726127

ChemSpider

634052.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(2-CARBOXYETHYLSULFANYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References