EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50968409

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50968409


InChI Key	QDMMYVPMSGJYOW-UHFFFAOYSA-N
Smiles	CC(=O)OC=C.C1C=CC2C3CC(C=C3)C12
InChI	InChI=1S/C10H12.C4H6O2/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-3-6-4(2)5/h1-2,4-5,7-10H,3,6H2;3H,1H2,2H3

InChI Key

QDMMYVPMSGJYOW-UHFFFAOYSA-N

Smiles

CC(=O)OC=C.C1C=CC2C3CC(C=C3)C12

InChI

InChI=1S/C10H12.C4H6O2/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-3-6-4(2)5/h1-2,4-5,7-10H,3,6H2;3H,1H2,2H3

Property Name	Value
Molecular Formula	C14H18O2
Molecular Weight	218.13
AlogP	3.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H18O2

Molecular Weight

218.13

AlogP

3.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	53640-62-3
NORMAN SUSDAT
PubChem	6452864

Resources

Reference

CAS NUMBER

53640-62-3

NORMAN SUSDAT

PubChem

6452864

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ACETIC ACID ETHENYL ESTER, POLYMER WITH 3A,4,7,7A-TETRAHYDRO-4,7-METHANO-1H-INDENE

Structure

Physicochemical Descriptors

Cross References