EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10232673

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10232673


InChI Key	GHZGGNMYGQMYFH-UHFFFAOYSA-N
Smiles	Cc1c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)cccc1
InChI	InChI=1S/C17H12N2O4S/c1-11-5-2-3-7-15(11)23-24(21,22)16-8-4-6-13-12(16)9-10-14(19-18)17(13)20/h2-10H,1H3

InChI Key

GHZGGNMYGQMYFH-UHFFFAOYSA-N

Smiles

Cc1c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)cccc1

InChI

InChI=1S/C17H12N2O4S/c1-11-5-2-3-7-15(11)23-24(21,22)16-8-4-6-13-12(16)9-10-14(19-18)17(13)20/h2-10H,1H3

Property Name	Value
Molecular Formula	C17H12N2O4S1
Molecular Weight	340.05
AlogP	2.64
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	96.84
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H12N2O4S1

Molecular Weight

340.05

AlogP

2.64

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

96.84

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	83803-86-5
NORMAN SUSDAT
PubChem	6365875
ChemSpider	4896551.0

Resources

Reference

CAS NUMBER

83803-86-5

NORMAN SUSDAT

PubChem

6365875

ChemSpider

4896551.0

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

O-TOLYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE

Structure

Physicochemical Descriptors

Cross References