EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NYK86J2JNA
EPA CompTox	DTXSID3073630

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NYK86J2JNA

EPA CompTox

DTXSID3073630


InChI Key	HVQWYKPSNHGIDD-UHFFFAOYSA-N
Smiles	COC(=O)c1ccccc1S(=O)(=O)N=C=O
InChI	InChI=1S/C9H7NO5S/c1-15-9(12)7-4-2-3-5-8(7)16(13,14)10-6-11/h2-5H,1H3

InChI Key

HVQWYKPSNHGIDD-UHFFFAOYSA-N

Smiles

COC(=O)c1ccccc1S(=O)(=O)N=C=O

InChI

InChI=1S/C9H7NO5S/c1-15-9(12)7-4-2-3-5-8(7)16(13,14)10-6-11/h2-5H,1H3

Property Name	Value
Molecular Formula	C9H7N1O5S1
Molecular Weight	241.0
AlogP	0.5
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	89.87
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H7N1O5S1

Molecular Weight

241.0

AlogP

0.5

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

89.87

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	74222-95-0
NORMAN SUSDAT
FDA SRS	NYK86J2JNA
PubChem	156281
ChemSpider	137622.0

Resources

Reference

CAS NUMBER

74222-95-0

NORMAN SUSDAT

FDA SRS

NYK86J2JNA

PubChem

156281

ChemSpider

137622.0

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

BENZOIC ACID, 2-(ISOCYANATOSULFONYL)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References