EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	UG8Z59JOWY
EPA CompTox	DTXSID0060270

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

UG8Z59JOWY

EPA CompTox

DTXSID0060270


InChI Key	QAVHMIYSTFZJAU-UHFFFAOYSA-N
Smiles	[Cl-].NC(=N)SCc1ccc(Cl)cc1.[H+]
InChI	InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)

InChI Key

QAVHMIYSTFZJAU-UHFFFAOYSA-N

Smiles

[Cl-].NC(=N)SCc1ccc(Cl)cc1.[H+]

InChI

InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)

Property Name	Value
Molecular Formula	C8H9Cl1N2S1
Molecular Weight	200.02
AlogP	2.47
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.87
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9Cl1N2S1

Molecular Weight

200.02

AlogP

2.47

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.87

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	544-47-8
NORMAN SUSDAT
FDA SRS	UG8Z59JOWY
ChemSpider	61637.0

Resources

Reference

CAS NUMBER

544-47-8

NORMAN SUSDAT

FDA SRS

UG8Z59JOWY

ChemSpider

61637.0

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

CARBAMIMIDOTHIOIC ACID, (4-CHLOROPHENYL)METHYL ESTER, MONOHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References