EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	621BVT9M36
EPA CompTox	DTXSID0040672

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

621BVT9M36

EPA CompTox

DTXSID0040672


InChI Key	HDDSHPAODJUKPD-UHFFFAOYSA-N
Smiles	COC(=O)Nc1[nH]c2cc(ccc2n1)Sc3ccccc3
InChI	InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)

InChI Key

HDDSHPAODJUKPD-UHFFFAOYSA-N

Smiles

COC(=O)Nc1[nH]c2cc(ccc2n1)Sc3ccccc3

InChI

InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)

Property Name	Value
Molecular Formula	C15H13N3O2S1
Molecular Weight	299.07
AlogP	3.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	70.5
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H13N3O2S1

Molecular Weight

299.07

AlogP

3.91

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

70.5

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	43210-67-9
NORMAN SUSDAT
FDA SRS	621BVT9M36
PubChem	3334
ChemSpider	3217.0

Resources

Reference

CAS NUMBER

43210-67-9

NORMAN SUSDAT

FDA SRS

621BVT9M36

PubChem

3334

ChemSpider

3217.0

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

FENBENDAZOLE

Structure

Physicochemical Descriptors

Cross References