EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0OTO8N4C4K
EPA CompTox	DTXSID10177358

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0OTO8N4C4K

EPA CompTox

DTXSID10177358


InChI Key	XLOVNJUCAFIANM-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc(cc1)S(=O)(=O)N
InChI	InChI=1S/C8H9NO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)

InChI Key

XLOVNJUCAFIANM-UHFFFAOYSA-N

Smiles

COC(=O)c1ccc(cc1)S(=O)(=O)N

InChI

InChI=1S/C8H9NO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)

Property Name	Value
Molecular Formula	C8H9N1O4S1
Molecular Weight	215.03
AlogP	0.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	86.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H9N1O4S1

Molecular Weight

215.03

AlogP

0.12

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

86.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	22808-73-7
NORMAN SUSDAT
FDA SRS	0OTO8N4C4K
PubChem	89847
ChemSpider	81100.0

Resources

Reference

CAS NUMBER

22808-73-7

NORMAN SUSDAT

FDA SRS

0OTO8N4C4K

PubChem

89847

ChemSpider

81100.0

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

METHYL 4-SULPHAMOYLBENZOATE

Structure

Physicochemical Descriptors

Cross References