EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID401017913

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID401017913


InChI Key	QPVPJECIHVSBLZ-UHFFFAOYSA-N
Smiles	CCc1cccc(C)c1NC(=O)CS(O)(=O)=O
InChI	InChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16)

InChI Key

QPVPJECIHVSBLZ-UHFFFAOYSA-N

Smiles

CCc1cccc(C)c1NC(=O)CS(O)(=O)=O

InChI

InChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16)

Property Name	Value
Molecular Formula	C11H15N1O4S1
Molecular Weight	257.07
AlogP	2.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	86.96
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H15N1O4S1

Molecular Weight

257.07

AlogP

2.03

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

86.96

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	446027-17-4
NORMAN SUSDAT
PubChem	71312480
ChemSpider	28274751.0

Resources

Reference

CAS NUMBER

446027-17-4

NORMAN SUSDAT

PubChem

71312480

ChemSpider

28274751.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(2-ETHYL-6-METHYLANILINO)-2-OXOETHANE-1-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References