EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L292PA9V89
EPA CompTox	DTXSID8059134

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L292PA9V89

EPA CompTox

DTXSID8059134


InChI Key	HUMQVESBHAREIH-UHFFFAOYSA-N
Smiles	CN(C)S(=O)(=O)c1cc(c(C)cc1)[N+](=O)[O-]
InChI	InChI=1S/C9H12N2O4S/c1-7-4-5-8(6-9(7)11(12)13)16(14,15)10(2)3/h4-6H,1-3H3

InChI Key

HUMQVESBHAREIH-UHFFFAOYSA-N

Smiles

CN(C)S(=O)(=O)c1cc(c(C)cc1)[N+](=O)[O-]

InChI

InChI=1S/C9H12N2O4S/c1-7-4-5-8(6-9(7)11(12)13)16(14,15)10(2)3/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C9H12N2O4S1
Molecular Weight	244.05
AlogP	1.15
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	80.52
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H12N2O4S1

Molecular Weight

244.05

AlogP

1.15

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

80.52

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	96-57-1
NORMAN SUSDAT
FDA SRS	L292PA9V89
PubChem	66778
ChemSpider	60143.0

Resources

Reference

CAS NUMBER

96-57-1

NORMAN SUSDAT

FDA SRS

L292PA9V89

PubChem

66778

ChemSpider

60143.0

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

BENZENESULFONAMIDE, N,N,4-TRIMETHYL-3-NITRO-

Structure

Physicochemical Descriptors

Cross References