EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HU7V42KMJ8
EPA CompTox	DTXSID30211061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HU7V42KMJ8

EPA CompTox

DTXSID30211061


InChI Key	SQFSKKWFISMBPH-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)C1)c1cc(ccc1S(=O)(=O)c1cc(C(=O)O)c(O)cc1)S(=O)(=O)O
InChI	InChI=1S/C17H14N2O9S2/c1-9-6-16(21)19(18-9)13-8-11(30(26,27)28)3-5-15(13)29(24,25)10-2-4-14(20)12(7-10)17(22)23/h2-5,7-8,20H,6H2,1H3,(H,22,23)(H,26,27,28)

InChI Key

SQFSKKWFISMBPH-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)C1)c1cc(ccc1S(=O)(=O)c1cc(C(=O)O)c(O)cc1)S(=O)(=O)O

InChI

InChI=1S/C17H14N2O9S2/c1-9-6-16(21)19(18-9)13-8-11(30(26,27)28)3-5-15(13)29(24,25)10-2-4-14(20)12(7-10)17(22)23/h2-5,7-8,20H,6H2,1H3,(H,22,23)(H,26,27,28)

Property Name	Value
Molecular Formula	C17H14N2O9S2
Molecular Weight	454.01
AlogP	1.28
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	178.71
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C17H14N2O9S2

Molecular Weight

454.01

AlogP

1.28

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

178.71

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	6201-75-8
NORMAN SUSDAT
FDA SRS	HU7V42KMJ8
PubChem	80332
ChemSpider	72567.0

Resources

Reference

CAS NUMBER

6201-75-8

NORMAN SUSDAT

FDA SRS

HU7V42KMJ8

PubChem

80332

ChemSpider

72567.0

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

5-((2-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-4-SULPHOPHENYL)SULPHONYL)SALICYLIC ACID

Structure

Physicochemical Descriptors

Cross References