EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	022N12KJ0X
EPA CompTox	DTXSID5045625

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

022N12KJ0X

EPA CompTox

DTXSID5045625


InChI Key	RAOCRURYZCVHMG-UHFFFAOYSA-N
Smiles	CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1
InChI	InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

InChI Key

RAOCRURYZCVHMG-UHFFFAOYSA-N

Smiles

CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1

InChI

InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

Property Name	Value
Molecular Formula	C12H15N3O3
Molecular Weight	249.11
AlogP	2.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	79.73
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H15N3O3

Molecular Weight

249.11

AlogP

2.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

79.73

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	20559-55-1
NORMAN SUSDAT
FDA SRS	022N12KJ0X
PubChem	4622
ChemSpider	4461.0

Resources

Reference

CAS NUMBER

20559-55-1

NORMAN SUSDAT

FDA SRS

022N12KJ0X

PubChem

4622

ChemSpider

4461.0

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

OXIBENDAZOLE

Structure

Physicochemical Descriptors

Cross References