EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80461312

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80461312


InChI Key	IGFALCDVZUTCGJ-UHFFFAOYSA-N
Smiles	COC(=O)C1CCC2=C(C1)C=CC(=C2)C(=O)OC
InChI	InChI=1S/C14H16O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3,5,7,12H,4,6,8H2,1-2H3

InChI Key

IGFALCDVZUTCGJ-UHFFFAOYSA-N

Smiles

COC(=O)C1CCC2=C(C1)C=CC(=C2)C(=O)OC

InChI

InChI=1S/C14H16O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3,5,7,12H,4,6,8H2,1-2H3

Property Name	Value
Molecular Formula	C14H16O4
Molecular Weight	248.1
AlogP	1.75
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	52.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H16O4

Molecular Weight

248.1

AlogP

1.75

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

52.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	23985-75-3
NORMAN SUSDAT
PubChem	11288106

Resources

Reference

CAS NUMBER

23985-75-3

NORMAN SUSDAT

PubChem

11288106

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,2,3,4-TETRAHYDRONAPHTALENE-2,6-DICARBOXYLIC ACID, DIMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References