EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6U8Q4H6QFU
EPA CompTox	DTXSID40199083

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6U8Q4H6QFU

EPA CompTox

DTXSID40199083


InChI Key	WTPMFFQBDYIARF-UHFFFAOYSA-N
Smiles	CCOC(=O)C(=O)c1c[nH]c2c1cccc2
InChI	InChI=1S/C12H11NO3/c1-2-16-12(15)11(14)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,2H2,1H3

InChI Key

WTPMFFQBDYIARF-UHFFFAOYSA-N

Smiles

CCOC(=O)C(=O)c1c[nH]c2c1cccc2

InChI

InChI=1S/C12H11NO3/c1-2-16-12(15)11(14)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,2H2,1H3

Property Name	Value
Molecular Formula	C12H11N1O3
Molecular Weight	217.07
AlogP	1.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	59.16
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H11N1O3

Molecular Weight

217.07

AlogP

1.91

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

59.16

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	51079-10-8
NORMAN SUSDAT
FDA SRS	6U8Q4H6QFU
PubChem	101242
ChemSpider	91479.0

Resources

Reference

CAS NUMBER

51079-10-8

NORMAN SUSDAT

FDA SRS

6U8Q4H6QFU

PubChem

101242

ChemSpider

91479.0

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 INDOL-3-YLGLYOXYLATE

Structure

Physicochemical Descriptors

Cross References