EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C33966G6E3
EPA CompTox	DTXSID70166844

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C33966G6E3

EPA CompTox

DTXSID70166844


InChI Key	UNXVHBOJSCWVCD-UHFFFAOYSA-N
Smiles	COC(=O)c1ccccc1N=C=S
InChI	InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3

InChI Key

UNXVHBOJSCWVCD-UHFFFAOYSA-N

Smiles

COC(=O)c1ccccc1N=C=S

InChI

InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3

Property Name	Value
Molecular Formula	C9H7N1O2S1
Molecular Weight	193.02
AlogP	2.21
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	38.66
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H7N1O2S1

Molecular Weight

193.02

AlogP

2.21

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

38.66

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	16024-82-1
NORMAN SUSDAT
FDA SRS	C33966G6E3
PubChem	85243
ChemSpider	76876.0

Resources

Reference

CAS NUMBER

16024-82-1

NORMAN SUSDAT

FDA SRS

C33966G6E3

PubChem

85243

ChemSpider

76876.0

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

METHYL 2-ISOTHIOCYANATOBENZOATE

Structure

Physicochemical Descriptors

Cross References