EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F8XVA6KYT6
EPA CompTox	DTXSID4057718

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F8XVA6KYT6

EPA CompTox

DTXSID4057718


InChI Key	MKDYDRQLKPGNNU-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(ccc1OC)S(=O)(=O)N
InChI	InChI=1S/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)

InChI Key

MKDYDRQLKPGNNU-UHFFFAOYSA-N

Smiles

COC(=O)c1cc(ccc1OC)S(=O)(=O)N

InChI

InChI=1S/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)

Property Name	Value
Molecular Formula	C9H11N1O5S1
Molecular Weight	245.04
AlogP	0.13
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	95.69
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H11N1O5S1

Molecular Weight

245.04

AlogP

0.13

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

95.69

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	33045-52-2
NORMAN SUSDAT
FDA SRS	F8XVA6KYT6
PubChem	118390
ChemSpider	105812.0

Resources

Reference

CAS NUMBER

33045-52-2

NORMAN SUSDAT

FDA SRS

F8XVA6KYT6

PubChem

118390

ChemSpider

105812.0

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 5-SULFAMOYL-O-ANISATE

Structure

Physicochemical Descriptors

Cross References