EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TX8S4TKW8B
EPA CompTox	DTXSID5067681

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TX8S4TKW8B

EPA CompTox

DTXSID5067681


InChI Key	PKKGGWLTUCMSSD-UHFFFAOYSA-N
Smiles	Cc1c(N)c(C)c(c(C)c1N)S(=O)(=O)[O-]
InChI	InChI=1S/C9H14N2O3S/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11/h10-11H2,1-3H3,(H,12,13,14)

InChI Key

PKKGGWLTUCMSSD-UHFFFAOYSA-N

Smiles

Cc1c(N)c(C)c(c(C)c1N)S(=O)(=O)[O-]

InChI

InChI=1S/C9H14N2O3S/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11/h10-11H2,1-3H3,(H,12,13,14)

Property Name	Value
Molecular Formula	C9H14N2O3S1
Molecular Weight	230.07
AlogP	1.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	106.41
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H14N2O3S1

Molecular Weight

230.07

AlogP

1.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

106.41

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	32432-55-6
NORMAN SUSDAT
FDA SRS	TX8S4TKW8B
PubChem	94430
ChemSpider	85217.0

Resources

Reference

CAS NUMBER

32432-55-6

NORMAN SUSDAT

FDA SRS

TX8S4TKW8B

PubChem

94430

ChemSpider

85217.0

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, 3,5-DIAMINO-2,4,6-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References