EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	308K033X64
EPA CompTox	DTXSID2027628

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

308K033X64

EPA CompTox

DTXSID2027628


InChI Key	JBAVAJIXZVRJHT-UHFFFAOYSA-N
Smiles	COc1cc(c(C)cc1N)S(=O)(=O)O
InChI	InChI=1S/C8H11NO4S/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)

InChI Key

JBAVAJIXZVRJHT-UHFFFAOYSA-N

Smiles

COc1cc(c(C)cc1N)S(=O)(=O)O

InChI

InChI=1S/C8H11NO4S/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)

Property Name	Value
Molecular Formula	C8H11N1O4S1
Molecular Weight	217.04
AlogP	0.83
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	89.62
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H11N1O4S1

Molecular Weight

217.04

AlogP

0.83

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

89.62

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6471-78-9
NORMAN SUSDAT
FDA SRS	308K033X64
PubChem	80961
ChemSpider	73051.0

Resources

Reference

CAS NUMBER

6471-78-9

NORMAN SUSDAT

FDA SRS

308K033X64

PubChem

80961

ChemSpider

73051.0

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, 4-AMINO-5-METHOXY-2-METHYL-

Structure

Physicochemical Descriptors

Cross References