EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0F3N8S2E4P
EPA CompTox	DTXSID9064007

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0F3N8S2E4P

EPA CompTox

DTXSID9064007


InChI Key	VWKRNDWDKNOMAD-UHFFFAOYSA-N
Smiles	COc1c(cc(NC(=O)C)cc1)S(=O)(=O)Cl
InChI	InChI=1S/C9H10ClNO4S/c1-6(12)11-7-3-4-8(15-2)9(5-7)16(10,13)14/h3-5H,1-2H3,(H,11,12)

InChI Key

VWKRNDWDKNOMAD-UHFFFAOYSA-N

Smiles

COc1c(cc(NC(=O)C)cc1)S(=O)(=O)Cl

InChI

InChI=1S/C9H10ClNO4S/c1-6(12)11-7-3-4-8(15-2)9(5-7)16(10,13)14/h3-5H,1-2H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H10Cl1N1O4S1
Molecular Weight	263.0
AlogP	2.23
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	75.96
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H10Cl1N1O4S1

Molecular Weight

263.0

AlogP

2.23

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

75.96

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5804-73-9
NORMAN SUSDAT
FDA SRS	0F3N8S2E4P
PubChem	79866
ChemSpider	72157.0

Resources

Reference

CAS NUMBER

5804-73-9

NORMAN SUSDAT

FDA SRS

0F3N8S2E4P

PubChem

79866

ChemSpider

72157.0

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

BENZENESULFONYL CHLORIDE, 5-(ACETYLAMINO)-2-METHOXY-

Structure

Physicochemical Descriptors

Cross References