EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	079X63S3DU
EPA CompTox	DTXSID0046852

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

079X63S3DU

EPA CompTox

DTXSID0046852


InChI Key	QZWHWHNCPFEXLL-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)Nc1ccc2nc([nH]c2c1)-c1cscn1
InChI	InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)

InChI Key

QZWHWHNCPFEXLL-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)Nc1ccc2nc([nH]c2c1)-c1cscn1

InChI

InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)

Property Name	Value
Molecular Formula	C14H14N4O2S1
Molecular Weight	302.08
AlogP	3.66
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	83.39
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H14N4O2S1

Molecular Weight

302.08

AlogP

3.66

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

83.39

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	26097-80-3
NORMAN SUSDAT
FDA SRS	079X63S3DU
PubChem	33309
ChemSpider	30767.0

Resources

Reference

CAS NUMBER

26097-80-3

NORMAN SUSDAT

FDA SRS

079X63S3DU

PubChem

33309

ChemSpider

30767.0

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

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Structure

Physicochemical Descriptors

Cross References