EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CMF6Z78SWL
EPA CompTox	DTXSID70212390

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CMF6Z78SWL

EPA CompTox

DTXSID70212390


InChI Key	OKOVSTKGUBOSTB-UHFFFAOYSA-N
Smiles	O=C(NC1=NC2=CC=CC=C2N1)OCC
InChI	InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)

InChI Key

OKOVSTKGUBOSTB-UHFFFAOYSA-N

Smiles

O=C(NC1=NC2=CC=CC=C2N1)OCC

InChI

InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)

Property Name	Value
Molecular Formula	C10H11N3O2
Molecular Weight	205.09
AlogP	2.14
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	70.5
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H11N3O2

Molecular Weight

205.09

AlogP

2.14

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

70.5

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6306-71-4
NORMAN SUSDAT
FDA SRS	CMF6Z78SWL
PubChem	22752
ChemSpider	21329.0

Resources

Reference

CAS NUMBER

6306-71-4

NORMAN SUSDAT

FDA SRS

CMF6Z78SWL

PubChem

22752

ChemSpider

21329.0

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

LOBENDAZOLE

Structure

Physicochemical Descriptors

Cross References