EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	367YWG3CZ4
EPA CompTox	DTXSID5067346

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

367YWG3CZ4

EPA CompTox

DTXSID5067346


InChI Key	QTYQPEBQHHUSIK-UHFFFAOYSA-N
Smiles	Cc1cc(c(C)cc1N)S(=O)(=O)O
InChI	InChI=1S/C8H11NO3S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3,(H,10,11,12)

InChI Key

QTYQPEBQHHUSIK-UHFFFAOYSA-N

Smiles

Cc1cc(c(C)cc1N)S(=O)(=O)O

InChI

InChI=1S/C8H11NO3S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3,(H,10,11,12)

Property Name	Value
Molecular Formula	C8H11N1O3S1
Molecular Weight	201.05
AlogP	1.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	80.39
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H11N1O3S1

Molecular Weight

201.05

AlogP

1.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

80.39

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	27897-08-1
NORMAN SUSDAT
FDA SRS	367YWG3CZ4
PubChem	119744
ChemSpider	106916.0

Resources

Reference

CAS NUMBER

27897-08-1

NORMAN SUSDAT

FDA SRS

367YWG3CZ4

PubChem

119744

ChemSpider

106916.0

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

2,5-DIMETHYLSULFANILIC ACID

Structure

Physicochemical Descriptors

Cross References