EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0072190

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0072190


InChI Key	IGLOCMMNXMYDKL-UHFFFAOYSA-N
Smiles	COc1c(cc(NC(=O)C)cc1N)S(=O)(=O)O
InChI	InChI=1S/C9H12N2O5S/c1-5(12)11-6-3-7(10)9(16-2)8(4-6)17(13,14)15/h3-4H,10H2,1-2H3,(H,11,12)(H,13,14,15)

InChI Key

IGLOCMMNXMYDKL-UHFFFAOYSA-N

Smiles

COc1c(cc(NC(=O)C)cc1N)S(=O)(=O)O

InChI

InChI=1S/C9H12N2O5S/c1-5(12)11-6-3-7(10)9(16-2)8(4-6)17(13,14)15/h3-4H,10H2,1-2H3,(H,11,12)(H,13,14,15)

Property Name	Value
Molecular Formula	C9H12N2O5S1
Molecular Weight	260.05
AlogP	1.13
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	122.21
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H12N2O5S1

Molecular Weight

260.05

AlogP

1.13

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

122.21

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	70900-30-0
NORMAN SUSDAT
PubChem	116930
ChemSpider	104506.0

Resources

Reference

CAS NUMBER

70900-30-0

NORMAN SUSDAT

PubChem

116930

ChemSpider

104506.0

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

BENZENESULFONIC ACID, 5-(ACETYLAMINO)-3-AMINO-2-METHOXY-

Structure

Physicochemical Descriptors

Cross References