EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	508554U4H6
EPA CompTox	DTXSID6047991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

508554U4H6

EPA CompTox

DTXSID6047991


InChI Key	BNWKXMCELVEAPW-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O
InChI	InChI=1S/C10H6N2O4S/c11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h1-5H,(H,14,15,16)

InChI Key

BNWKXMCELVEAPW-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O

InChI

InChI=1S/C10H6N2O4S/c11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h1-5H,(H,14,15,16)

Property Name	Value
Molecular Formula	C10H6N2O4S1
Molecular Weight	250.0
AlogP	0.81
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	107.84
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H6N2O4S1

Molecular Weight

250.0

AlogP

0.81

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

107.84

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	20546-03-6
NORMAN SUSDAT
FDA SRS	508554U4H6
ChemSpider	79932.0

Resources

Reference

CAS NUMBER

20546-03-6

NORMAN SUSDAT

FDA SRS

508554U4H6

ChemSpider

79932.0

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, 6-DIAZO-5,6-DIHYDRO-5-OXO

Structure

Physicochemical Descriptors

Cross References