EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	66RO5I0EOG
EPA CompTox	DTXSID30224636

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

66RO5I0EOG

EPA CompTox

DTXSID30224636


InChI Key	DOTNQIPIURWNFJ-UHFFFAOYSA-N
Smiles	COC(=O)c1cncn1Cc1ccccc1
InChI	InChI=1S/C12H12N2O2/c1-16-12(15)11-7-13-9-14(11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3

InChI Key

DOTNQIPIURWNFJ-UHFFFAOYSA-N

Smiles

COC(=O)c1cncn1Cc1ccccc1

InChI

InChI=1S/C12H12N2O2/c1-16-12(15)11-7-13-9-14(11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3

Property Name	Value
Molecular Formula	C12H12N2O2
Molecular Weight	216.09
AlogP	1.72
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	44.12
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H12N2O2

Molecular Weight

216.09

AlogP

1.72

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

44.12

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	73941-33-0
NORMAN SUSDAT
FDA SRS	66RO5I0EOG
PubChem	96879
ChemSpider	87473.0

Resources

Reference

CAS NUMBER

73941-33-0

NORMAN SUSDAT

FDA SRS

66RO5I0EOG

PubChem

96879

ChemSpider

87473.0

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

IMIDAZOLE-5-CARBOXYLIC ACID, 1-BENZYL-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References