EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4069260

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4069260


InChI Key	WMJPMFYZKNZOQC-UHFFFAOYSA-M
Smiles	O=S(=O)([O-])C1=CC=C(C=C1)C.S1C2=CC=C3C=CC=CC3=C2[N+](=C1C)C
InChI	InChI=1/C13H12NS.C7H8O3S/c1-9-14(2)13-11-6-4-3-5-10(11)7-8-12(13)15-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-8H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

InChI Key

WMJPMFYZKNZOQC-UHFFFAOYSA-M

Smiles

O=S(=O)([O-])C1=CC=C(C=C1)C.S1C2=CC=C3C=CC=CC3=C2[N+](=C1C)C

InChI

InChI=1/C13H12NS.C7H8O3S/c1-9-14(2)13-11-6-4-3-5-10(11)7-8-12(13)15-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-8H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Property Name	Value
Molecular Formula	C13H12NS
Molecular Weight	385.08
AlogP	4.09
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	61.08
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C13H12NS

Molecular Weight

385.08

AlogP

4.09

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

61.08

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	58480-17-4
NORMAN SUSDAT
PubChem	94079

Resources

Reference

CAS NUMBER

58480-17-4

NORMAN SUSDAT

PubChem

94079

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...

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Last update: Monday, 3 November 2025

1,2-DIMETHYLNAPHTHO[1,2-D]THIAZOLIUM TOLUENE-P-SULPHONATE

Structure

Physicochemical Descriptors

Cross References