EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JW9AHS6ZAM
EPA CompTox	DTXSID20163722

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JW9AHS6ZAM

EPA CompTox

DTXSID20163722


InChI Key	WPLURKJQMNROKG-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc(NC(=O)C=C)cc1
InChI	InChI=1S/C12H13NO3/c1-3-11(14)13-10-7-5-9(6-8-10)12(15)16-4-2/h3,5-8H,1,4H2,2H3,(H,13,14)

InChI Key

WPLURKJQMNROKG-UHFFFAOYSA-N

Smiles

CCOC(=O)c1ccc(NC(=O)C=C)cc1

InChI

InChI=1S/C12H13NO3/c1-3-11(14)13-10-7-5-9(6-8-10)12(15)16-4-2/h3,5-8H,1,4H2,2H3,(H,13,14)

Property Name	Value
Molecular Formula	C12H13N1O3
Molecular Weight	219.09
AlogP	1.99
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.4
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H13N1O3

Molecular Weight

219.09

AlogP

1.99

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.4

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	14745-58-5
NORMAN SUSDAT
FDA SRS	JW9AHS6ZAM
PubChem	84618
ChemSpider	76337.0

Resources

Reference

CAS NUMBER

14745-58-5

NORMAN SUSDAT

FDA SRS

JW9AHS6ZAM

PubChem

84618

ChemSpider

76337.0

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 4-((1-OXOALLYL)AMINO)BENZOATE

Structure

Physicochemical Descriptors

Cross References