EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R5N78BMB7D
EPA CompTox	DTXSID80221352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R5N78BMB7D

EPA CompTox

DTXSID80221352


InChI Key	SHFDGDJEJOHKSV-UHFFFAOYSA-N
Smiles	CCOC(=O)CCc1cc2c(OCO2)cc1
InChI	InChI=1S/C12H14O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3,5,7H,2,4,6,8H2,1H3

InChI Key

SHFDGDJEJOHKSV-UHFFFAOYSA-N

Smiles

CCOC(=O)CCc1cc2c(OCO2)cc1

InChI

InChI=1S/C12H14O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3,5,7H,2,4,6,8H2,1H3

Property Name	Value
Molecular Formula	C12H14O4
Molecular Weight	222.09
AlogP	1.91
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	44.76
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H14O4

Molecular Weight

222.09

AlogP

1.91

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

44.76

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	7116-48-5
NORMAN SUSDAT
FDA SRS	R5N78BMB7D
PubChem	81545
ChemSpider	73578.0

Resources

Reference

CAS NUMBER

7116-48-5

NORMAN SUSDAT

FDA SRS

R5N78BMB7D

PubChem

81545

ChemSpider

73578.0

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 1,3-BENZODIOXOLE-5-PROPIONATE

Structure

Physicochemical Descriptors

Cross References