EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5GAV2X3U9V
EPA CompTox	DTXSID9071056

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5GAV2X3U9V

EPA CompTox

DTXSID9071056


InChI Key	INHXSMASASFALB-UHFFFAOYSA-N
Smiles	CC1=NN(C(=N)C1)c1cc(ccc1)S(=O)(=O)O
InChI	InChI=1S/C10H11N3O3S/c1-7-5-10(11)13(12-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6,11H,5H2,1H3,(H,14,15,16)/b11-10+

InChI Key

INHXSMASASFALB-UHFFFAOYSA-N

Smiles

CC1=NN(C(=N)C1)c1cc(ccc1)S(=O)(=O)O

InChI

InChI=1S/C10H11N3O3S/c1-7-5-10(11)13(12-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6,11H,5H2,1H3,(H,14,15,16)/b11-10+

Property Name	Value
Molecular Formula	C10H11N3O3S1
Molecular Weight	253.05
AlogP	1.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	93.82
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H11N3O3S1

Molecular Weight

253.05

AlogP

1.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

93.82

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	68083-38-5
NORMAN SUSDAT
FDA SRS	5GAV2X3U9V
PubChem	106507
ChemSpider	95887.0

Resources

Reference

CAS NUMBER

68083-38-5

NORMAN SUSDAT

FDA SRS

5GAV2X3U9V

PubChem

106507

ChemSpider

95887.0

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

Structure

Physicochemical Descriptors

Cross References