EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YCF001N8QB
EPA CompTox	DTXSID9057630

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YCF001N8QB

EPA CompTox

DTXSID9057630


InChI Key	VSLIUWLPFRVCDL-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1ccc(cc1)c1cn2ccccc2n1
InChI	InChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3

InChI Key

VSLIUWLPFRVCDL-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1ccc(cc1)c1cn2ccccc2n1

InChI

InChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3

Property Name	Value
Molecular Formula	C14H12N2O2S1
Molecular Weight	272.06
AlogP	2.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	51.44
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H12N2O2S1

Molecular Weight

272.06

AlogP

2.4

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

51.44

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1222-57-7
NORMAN SUSDAT
FDA SRS	YCF001N8QB
PubChem	14652
ChemSpider	13985.0

Resources

Reference

CAS NUMBER

1222-57-7

NORMAN SUSDAT

FDA SRS

YCF001N8QB

PubChem

14652

ChemSpider

13985.0

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

ZOLIMIDINE

Structure

Physicochemical Descriptors

Cross References