EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N74P4LRL2Q
EPA CompTox	DTXSID80186992

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N74P4LRL2Q

EPA CompTox

DTXSID80186992


InChI Key	AZXRVBPSEKZZFS-UHFFFAOYSA-N
Smiles	COC(=O)NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C8H8N2O6S/c1-16-8(11)9-17(14,15)7-4-2-6(3-5-7)10(12)13/h2-5H,1H3,(H,9,11)

InChI Key

AZXRVBPSEKZZFS-UHFFFAOYSA-N

Smiles

COC(=O)NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O6S/c1-16-8(11)9-17(14,15)7-4-2-6(3-5-7)10(12)13/h2-5H,1H3,(H,9,11)

Property Name	Value
Molecular Formula	C8H8N2O6S1
Molecular Weight	260.01
AlogP	0.84
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	119.1
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C8H8N2O6S1

Molecular Weight

260.01

AlogP

0.84

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

119.1

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	3337-70-0
NORMAN SUSDAT
FDA SRS	N74P4LRL2Q
PubChem	18751
ChemSpider	17706.0

Resources

Reference

CAS NUMBER

3337-70-0

NORMAN SUSDAT

FDA SRS

N74P4LRL2Q

PubChem

18751

ChemSpider

17706.0

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

CARBAMIC ACID, ((P-NITROPHENYL)SULFONYL)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References