EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70171039

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70171039


InChI Key	OGHAPVZVXLHURO-UHFFFAOYSA-N
Smiles	COc1cc(c(cc1)S(=O)(=O)Cl)[N+](=O)[O-]
InChI	InChI=1S/C7H6ClNO5S/c1-14-5-2-3-7(15(8,12)13)6(4-5)9(10)11/h2-4H,1H3

InChI Key

OGHAPVZVXLHURO-UHFFFAOYSA-N

Smiles

COc1cc(c(cc1)S(=O)(=O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H6ClNO5S/c1-14-5-2-3-7(15(8,12)13)6(4-5)9(10)11/h2-4H,1H3

Property Name	Value
Molecular Formula	C7H6Cl1N1O5S1
Molecular Weight	250.97
AlogP	1.53
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	86.51
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O5S1

Molecular Weight

250.97

AlogP

1.53

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

86.51

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	18092-54-1
NORMAN SUSDAT
PubChem	87452
ChemSpider	78886.0

Resources

Reference

CAS NUMBER

18092-54-1

NORMAN SUSDAT

PubChem

87452

ChemSpider

78886.0

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

4-METHOXY-2-NITROBENZENESULPHONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References