EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JF3KQ40J31
EPA CompTox	DTXSID9057713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JF3KQ40J31

EPA CompTox

DTXSID9057713


InChI Key	OXLKOMYHDYVIDM-UHFFFAOYSA-N
Smiles	COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)C1CC1
InChI	InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)

InChI Key

OXLKOMYHDYVIDM-UHFFFAOYSA-N

Smiles

COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)C1CC1

InChI

InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)

Property Name	Value
Molecular Formula	C13H13N3O3
Molecular Weight	259.1
AlogP	2.35
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	87.57
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H13N3O3

Molecular Weight

259.1

AlogP

2.35

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

87.57

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	31431-43-3
NORMAN SUSDAT
FDA SRS	JF3KQ40J31
PubChem	35803
ChemSpider	32933.0

Resources

Reference

CAS NUMBER

31431-43-3

NORMAN SUSDAT

FDA SRS

JF3KQ40J31

PubChem

35803

ChemSpider

32933.0

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

CYCLOBENDAZOLE

Structure

Physicochemical Descriptors

Cross References