EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5UV9YN4675
EPA CompTox	DTXSID4071007

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5UV9YN4675

EPA CompTox

DTXSID4071007


InChI Key	XWRBAVORXAXIRN-UHFFFAOYSA-N
Smiles	COc1cc(c(C)cc1NC(=O)C)S(=O)(=O)Cl
InChI	InChI=1S/C10H12ClNO4S/c1-6-4-8(12-7(2)13)9(16-3)5-10(6)17(11,14)15/h4-5H,1-3H3,(H,12,13)

InChI Key

XWRBAVORXAXIRN-UHFFFAOYSA-N

Smiles

COc1cc(c(C)cc1NC(=O)C)S(=O)(=O)Cl

InChI

InChI=1S/C10H12ClNO4S/c1-6-4-8(12-7(2)13)9(16-3)5-10(6)17(11,14)15/h4-5H,1-3H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H12Cl1N1O4S1
Molecular Weight	277.02
AlogP	2.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	75.96
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H12Cl1N1O4S1

Molecular Weight

277.02

AlogP

2.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

75.96

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	68039-14-5
NORMAN SUSDAT
FDA SRS	5UV9YN4675
PubChem	106430
ChemSpider	95822.0

Resources

Reference

CAS NUMBER

68039-14-5

NORMAN SUSDAT

FDA SRS

5UV9YN4675

PubChem

106430

ChemSpider

95822.0

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, 4-(ACETYLAMINO)-5-METHOXY-2-METHYL-

Structure

Physicochemical Descriptors

Cross References