EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	76YOO33643
EPA CompTox	DTXSID7045940

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

76YOO33643

EPA CompTox

DTXSID7045940


InChI Key	VRDIULHPQTYCLN-UHFFFAOYSA-N
Smiles	CCCc1cc(ccn1)C(N)=S
InChI	InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)

InChI Key

VRDIULHPQTYCLN-UHFFFAOYSA-N

Smiles

CCCc1cc(ccn1)C(N)=S

InChI

InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)

Property Name	Value
Molecular Formula	C9H12N2S1
Molecular Weight	180.07
AlogP	2.29
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	36.74
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H12N2S1

Molecular Weight

180.07

AlogP

2.29

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

36.74

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	14222-60-7
NORMAN SUSDAT
FDA SRS	76YOO33643
PubChem	666418
ChemSpider	579891.0

Resources

Reference

CAS NUMBER

14222-60-7

NORMAN SUSDAT

FDA SRS

76YOO33643

PubChem

666418

ChemSpider

579891.0

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

PROTHIONAMIDE

Structure

Physicochemical Descriptors

Cross References