EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EOV38X32HR
EPA CompTox	DTXSID30977559

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EOV38X32HR

EPA CompTox

DTXSID30977559


InChI Key	CDUAVAXMQCAYTC-UHFFFAOYSA-N
Smiles	c1cc(ccc1N)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O
InChI	InChI=1S/C13H12N2O5S/c14-8-1-4-10(5-2-8)21(19,20)15-9-3-6-11(13(17)18)12(16)7-9/h1-7,15-16H,14H2,(H,17,18)

InChI Key

CDUAVAXMQCAYTC-UHFFFAOYSA-N

Smiles

c1cc(ccc1N)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O

InChI

InChI=1S/C13H12N2O5S/c14-8-1-4-10(5-2-8)21(19,20)15-9-3-6-11(13(17)18)12(16)7-9/h1-7,15-16H,14H2,(H,17,18)

Property Name	Value
Molecular Formula	C13H12N2O5S1
Molecular Weight	308.05
AlogP	1.47
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	129.72
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H12N2O5S1

Molecular Weight

308.05

AlogP

1.47

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

129.72

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	6202-21-7
NORMAN SUSDAT
FDA SRS	EOV38X32HR
PubChem	80335
ChemSpider	72570.0

Resources

Reference

CAS NUMBER

6202-21-7

NORMAN SUSDAT

FDA SRS

EOV38X32HR

PubChem

80335

ChemSpider

72570.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

METRASIL

Structure

Physicochemical Descriptors

Cross References