EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HHU9SXZ44X
EPA CompTox	DTXSID40223872

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HHU9SXZ44X

EPA CompTox

DTXSID40223872


InChI Key	FOYDMXZTPAEILY-UHFFFAOYSA-N
Smiles	NC(=S)Nc1ccc(cc1)C(=O)O
InChI	InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)

InChI Key

FOYDMXZTPAEILY-UHFFFAOYSA-N

Smiles

NC(=S)Nc1ccc(cc1)C(=O)O

InChI

InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)

Property Name	Value
Molecular Formula	C8H8N2O2S1
Molecular Weight	196.03
AlogP	1.66
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	73.18
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H8N2O2S1

Molecular Weight

196.03

AlogP

1.66

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

73.18

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	7366-56-5
NORMAN SUSDAT
FDA SRS	HHU9SXZ44X
PubChem	736216
ChemSpider	643346.0

Resources

Reference

CAS NUMBER

7366-56-5

NORMAN SUSDAT

FDA SRS

HHU9SXZ44X

PubChem

736216

ChemSpider

643346.0

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

4-(2-THIOUREIDO)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References