EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UP8112D78N
EPA CompTox	DTXSID7058969

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UP8112D78N

EPA CompTox

DTXSID7058969


InChI Key	HEAHMJLHQCESBZ-UHFFFAOYSA-N
Smiles	Nc1ccc(N)c(c1)S(O)(=O)=O
InChI	InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

InChI Key

HEAHMJLHQCESBZ-UHFFFAOYSA-N

Smiles

Nc1ccc(N)c(c1)S(O)(=O)=O

InChI

InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

Property Name	Value
Molecular Formula	C6H8N2O3S1
Molecular Weight	188.03
AlogP	0.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	106.41
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H8N2O3S1

Molecular Weight

188.03

AlogP

0.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

106.41

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	88-45-9
NORMAN SUSDAT
FDA SRS	UP8112D78N
PubChem	66617
ChemSpider	59984.0

Resources

Reference

CAS NUMBER

88-45-9

NORMAN SUSDAT

FDA SRS

UP8112D78N

PubChem

66617

ChemSpider

59984.0

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, 2,5-DIAMINO-

Structure

Physicochemical Descriptors

Cross References