EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	87C344GV0D
EPA CompTox	DTXSID5044738

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

87C344GV0D

EPA CompTox

DTXSID5044738


InChI Key	WBFXQKNQVZMOSQ-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=NN(C(=O)C1)c1ccccc1
InChI	InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

WBFXQKNQVZMOSQ-UHFFFAOYSA-N

Smiles

CCOC(=O)C1=NN(C(=O)C1)c1ccccc1

InChI

InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Property Name	Value
Molecular Formula	C12H12N2O3
Molecular Weight	232.08
AlogP	1.34
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	58.97
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H12N2O3

Molecular Weight

232.08

AlogP

1.34

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

58.97

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	89-33-8
NORMAN SUSDAT
FDA SRS	87C344GV0D
PubChem	66636
ChemSpider	60003.0

Resources

Reference

CAS NUMBER

89-33-8

NORMAN SUSDAT

FDA SRS

87C344GV0D

PubChem

66636

ChemSpider

60003.0

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

ETHYL 5-OXO-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-3-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References