EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Indoor Environment Substances ; Plastic additives
Molecule Category	Free-form
UNII	CK8I60B77H
EPA CompTox	DTXSID5027485

Keyword(s):

Food Contact Chemicals ; Indoor Environment Substances ; Plastic additives

Molecule Category

Free-form

UNII

CK8I60B77H

EPA CompTox

DTXSID5027485


InChI Key	ZNAOFAIBVOMLPV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)C(C)=C
InChI	InChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h2,4-18H2,1,3H3

InChI Key

ZNAOFAIBVOMLPV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)C(C)=C

InChI

InChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h2,4-18H2,1,3H3

Property Name	Value
Molecular Formula	C20H38O2
Molecular Weight	310.29
AlogP	6.59
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	26.3
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H38O2

Molecular Weight

310.29

AlogP

6.59

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

26.3

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	2495-27-4
NORMAN SUSDAT
FDA SRS	CK8I60B77H
PubChem	17235
ChemSpider	16314.0

Resources

Reference

CAS NUMBER

2495-27-4

NORMAN SUSDAT

FDA SRS

CK8I60B77H

PubChem

17235

ChemSpider

16314.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2-PROPENOIC ACID, 2-METHYL-, HEXADECYL ESTER

Structure

Physicochemical Descriptors

Cross References