EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90949575

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90949575


InChI Key	HBTYDDRQLQDDLZ-UHFFFAOYSA-N
Smiles	CCCCOC(=O)C=C.CCCCC(CC)COC(=O)C=C
InChI	InChI=1S/C11H20O2.C7H12O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-3-5-6-9-7(8)4-2/h6,10H,3-5,7-9H2,1-2H3;4H,2-3,5-6H2,1H3

InChI Key

HBTYDDRQLQDDLZ-UHFFFAOYSA-N

Smiles

CCCCOC(=O)C=C.CCCCC(CC)COC(=O)C=C

InChI

InChI=1S/C11H20O2.C7H12O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-3-5-6-9-7(8)4-2/h6,10H,3-5,7-9H2,1-2H3;4H,2-3,5-6H2,1H3

Property Name	Value
Molecular Formula	C18H32O4
Molecular Weight	312.23
AlogP	4.45
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	52.6
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H32O4

Molecular Weight

312.23

AlogP

4.45

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

52.6

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	26760-85-0
NORMAN SUSDAT
PubChem	168597

Resources

Reference

CAS NUMBER

26760-85-0

NORMAN SUSDAT

PubChem

168597

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, BUTYL ESTER, POLYMER WITH2-ETHYLHEXYL 2-PROPENOATE

Structure

Physicochemical Descriptors

Cross References