EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2XX2J98BKT
EPA CompTox	DTXSID40221611

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2XX2J98BKT

EPA CompTox

DTXSID40221611


InChI Key	SWKANMPANJTPHP-UHFFFAOYSA-N
Smiles	CCOC(=O)C(=O)NCc1ccccc1
InChI	InChI=1S/C11H13NO3/c1-2-15-11(14)10(13)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)

InChI Key

SWKANMPANJTPHP-UHFFFAOYSA-N

Smiles

CCOC(=O)C(=O)NCc1ccccc1

InChI

InChI=1S/C11H13NO3/c1-2-15-11(14)10(13)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C11H13N1O3
Molecular Weight	207.09
AlogP	0.87
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.4
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H13N1O3

Molecular Weight

207.09

AlogP

0.87

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

55.4

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	7142-72-5
NORMAN SUSDAT
FDA SRS	2XX2J98BKT
PubChem	81559
ChemSpider	73590.0

Resources

Reference

CAS NUMBER

7142-72-5

NORMAN SUSDAT

FDA SRS

2XX2J98BKT

PubChem

81559

ChemSpider

73590.0

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 OXO((PHENYLMETHYL)AMINO)ACETATE

Structure

Physicochemical Descriptors

Cross References