EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8TP3YPJ829
EPA CompTox	DTXSID00232743

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8TP3YPJ829

EPA CompTox

DTXSID00232743


InChI Key	XSEONJBZTZZGCV-UHFFFAOYSA-N
Smiles	CCOC(=O)Nc1ccccc1C(=O)OC
InChI	InChI=1S/C11H13NO4/c1-3-16-11(14)12-9-7-5-4-6-8(9)10(13)15-2/h4-7H,3H2,1-2H3,(H,12,14)

InChI Key

XSEONJBZTZZGCV-UHFFFAOYSA-N

Smiles

CCOC(=O)Nc1ccccc1C(=O)OC

InChI

InChI=1S/C11H13NO4/c1-3-16-11(14)12-9-7-5-4-6-8(9)10(13)15-2/h4-7H,3H2,1-2H3,(H,12,14)

Property Name	Value
Molecular Formula	C11H13N1O4
Molecular Weight	223.08
AlogP	2.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	68.12
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H13N1O4

Molecular Weight

223.08

AlogP

2.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

68.12

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	83846-67-7
NORMAN SUSDAT
FDA SRS	8TP3YPJ829
PubChem	695047
ChemSpider	117557.0

Resources

Reference

CAS NUMBER

83846-67-7

NORMAN SUSDAT

FDA SRS

8TP3YPJ829

PubChem

695047

ChemSpider

117557.0

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

METHYL 2-((ETHOXYCARBONYL)AMINO)BENZOATE

Structure

Physicochemical Descriptors

Cross References