EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q6QEW9473J
EPA CompTox	DTXSID4059467

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q6QEW9473J

EPA CompTox

DTXSID4059467


InChI Key	AJPUJTAMBSRTEG-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)C1)c1ccc(cc1C)S(=O)(=O)O
InChI	InChI=1S/C11H12N2O4S/c1-7-5-9(18(15,16)17)3-4-10(7)13-11(14)6-8(2)12-13/h3-5H,6H2,1-2H3,(H,15,16,17)

InChI Key

AJPUJTAMBSRTEG-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)C1)c1ccc(cc1C)S(=O)(=O)O

InChI

InChI=1S/C11H12N2O4S/c1-7-5-9(18(15,16)17)3-4-10(7)13-11(14)6-8(2)12-13/h3-5H,6H2,1-2H3,(H,15,16,17)

Property Name	Value
Molecular Formula	C11H12N2O4S1
Molecular Weight	268.05
AlogP	1.35
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

C11H12N2O4S1

Molecular Weight

268.05

AlogP

1.35

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	118-07-0
NORMAN SUSDAT
FDA SRS	Q6QEW9473J
PubChem	67038
ChemSpider	60389.0

Resources

Reference

CAS NUMBER

118-07-0

NORMAN SUSDAT

FDA SRS

Q6QEW9473J

PubChem

67038

ChemSpider

60389.0

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

Structure

Physicochemical Descriptors

Cross References