EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40951880

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40951880


InChI Key	DPCZFLNQURFCBV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)C(C)=C.CCCCCCCCCCCCCCCCCCOC(=O)C(C)=C
InChI	InChI=1S/C22H42O2.C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h2,4-20H2,1,3H3;2,4-18H2,1,3H3

InChI Key

DPCZFLNQURFCBV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)C(C)=C.CCCCCCCCCCCCCCCCCCOC(=O)C(C)=C

InChI

InChI=1S/C22H42O2.C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h2,4-20H2,1,3H3;2,4-18H2,1,3H3

Property Name	Value
Molecular Formula	C42H80O4
Molecular Weight	648.61
AlogP	13.95
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	34.0
Polar Surface Area	52.6
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C42H80O4

Molecular Weight

648.61

AlogP

13.95

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

34.0

Polar Surface Area

52.6

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	29316-77-6
NORMAN SUSDAT
PubChem	169025

Resources

Reference

CAS NUMBER

29316-77-6

NORMAN SUSDAT

PubChem

169025

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

HEXADECYL METHACRYLATE-OCTADECYL METHACRYLATE, COPOLYMER

Structure

Physicochemical Descriptors

Cross References