EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50598624

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50598624


InChI Key	RLUGGKWDBJPDKF-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc(cc1)S(=O)(=O)NCn1nnc2ccccc12
InChI	InChI=1S/C14H12N4O4S/c19-14(20)10-5-7-11(8-6-10)23(21,22)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2,(H,19,20)

InChI Key

RLUGGKWDBJPDKF-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc(cc1)S(=O)(=O)NCn1nnc2ccccc12

InChI

InChI=1S/C14H12N4O4S/c19-14(20)10-5-7-11(8-6-10)23(21,22)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2,(H,19,20)

Property Name	Value
Molecular Formula	C14H12N4O4S1
Molecular Weight	332.06
AlogP	1.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	114.18
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H12N4O4S1

Molecular Weight

332.06

AlogP

1.07

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

114.18

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	170292-97-4
NORMAN SUSDAT
PubChem	19390366
ChemSpider	14222739.0

Resources

Reference

CAS NUMBER

170292-97-4

NORMAN SUSDAT

PubChem

19390366

ChemSpider

14222739.0

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

4-{[(1H-BENZOTRIAZOL-1-YL)METHYL]SULFAMOYL}BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References