EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ADC2W9RR9X
EPA CompTox	DTXSID1058977

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ADC2W9RR9X

EPA CompTox

DTXSID1058977


InChI Key	UWLNKHDLVZEYKQ-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)C1)c1c(Cl)ccc(c1)S(=O)(=O)O
InChI	InChI=1S/C10H9ClN2O4S/c1-6-4-10(14)13(12-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-3,5H,4H2,1H3,(H,15,16,17)

InChI Key

UWLNKHDLVZEYKQ-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)C1)c1c(Cl)ccc(c1)S(=O)(=O)O

InChI

InChI=1S/C10H9ClN2O4S/c1-6-4-10(14)13(12-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-3,5H,4H2,1H3,(H,15,16,17)

Property Name	Value
Molecular Formula	C10H9Cl1N2O4S1
Molecular Weight	288.0
AlogP	1.7
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	87.04
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H9Cl1N2O4S1

Molecular Weight

288.0

AlogP

1.7

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

87.04

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	88-76-6
NORMAN SUSDAT
FDA SRS	ADC2W9RR9X
PubChem	66625
ChemSpider	59992.0

Resources

Reference

CAS NUMBER

88-76-6

NORMAN SUSDAT

FDA SRS

ADC2W9RR9X

PubChem

66625

ChemSpider

59992.0

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

BENZENESULFONIC ACID, 4-CHLORO-3-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-

Structure

Physicochemical Descriptors

Cross References