EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z35JT3BK8P
EPA CompTox	DTXSID7058913

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z35JT3BK8P

EPA CompTox

DTXSID7058913


InChI Key	AWXNJVXWJMGHMQ-UHFFFAOYSA-N
Smiles	Nc1ccc2c(cccc2S(=O)(=O)O)c1N
InChI	InChI=1S/C10H10N2O3S/c11-8-5-4-6-7(10(8)12)2-1-3-9(6)16(13,14)15/h1-5H,11-12H2,(H,13,14,15)

InChI Key

AWXNJVXWJMGHMQ-UHFFFAOYSA-N

Smiles

Nc1ccc2c(cccc2S(=O)(=O)O)c1N

InChI

InChI=1S/C10H10N2O3S/c11-8-5-4-6-7(10(8)12)2-1-3-9(6)16(13,14)15/h1-5H,11-12H2,(H,13,14,15)

Property Name	Value
Molecular Formula	C10H10N2O3S1
Molecular Weight	238.04
AlogP	1.25
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	106.41
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H10N2O3S1

Molecular Weight

238.04

AlogP

1.25

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

106.41

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	84-92-4
NORMAN SUSDAT
FDA SRS	Z35JT3BK8P
PubChem	66545
ChemSpider	59916.0

Resources

Reference

CAS NUMBER

84-92-4

NORMAN SUSDAT

FDA SRS

Z35JT3BK8P

PubChem

66545

ChemSpider

59916.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-NAPHTHALENESULFONIC ACID, 5,6-DIAMINO-

Structure

Physicochemical Descriptors

Cross References