EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4JK5V49ZSB
EPA CompTox	DTXSID3068388

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4JK5V49ZSB

EPA CompTox

DTXSID3068388


InChI Key	WUZMSQZOWVFNTO-UHFFFAOYSA-N
Smiles	COCCOS(=O)(=O)c1c2C=CC(=[N+]=[N-])C(=O)c2ccc1
InChI	InChI=1S/C13H12N2O5S/c1-19-7-8-20-21(17,18)12-4-2-3-10-9(12)5-6-11(15-14)13(10)16/h2-6H,7-8H2,1H3

InChI Key

WUZMSQZOWVFNTO-UHFFFAOYSA-N

Smiles

COCCOS(=O)(=O)c1c2C=CC(=[N+]=[N-])C(=O)c2ccc1

InChI

InChI=1S/C13H12N2O5S/c1-19-7-8-20-21(17,18)12-4-2-3-10-9(12)5-6-11(15-14)13(10)16/h2-6H,7-8H2,1H3

Property Name	Value
Molecular Formula	C13H12N2O5S1
Molecular Weight	308.05
AlogP	0.92
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	106.07
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H12N2O5S1

Molecular Weight

308.05

AlogP

0.92

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

106.07

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	42372-33-8
NORMAN SUSDAT
FDA SRS	4JK5V49ZSB
PubChem	170641
ChemSpider	149186.0

Resources

Reference

CAS NUMBER

42372-33-8

NORMAN SUSDAT

FDA SRS

4JK5V49ZSB

PubChem

170641

ChemSpider

149186.0

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-, 2-METHOXYETHYL ESTER

Structure

Physicochemical Descriptors

Cross References