EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00893393

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00893393


InChI Key	QMCVOSQFZZCSLN-VAWYXSNFSA-N
Smiles	CCCCCCOC(=O)C=CC(=O)OCCCCCC
InChI	InChI=1/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3

InChI Key

QMCVOSQFZZCSLN-VAWYXSNFSA-N

Smiles

CCCCCCOC(=O)C=CC(=O)OCCCCCC

InChI

InChI=1/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3

Property Name	Value
Molecular Formula	C16H28O4
Molecular Weight	284.2
AlogP	3.79
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	52.6
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H28O4

Molecular Weight

284.2

AlogP

3.79

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

52.6

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	19139-31-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

19139-31-2

NORMAN SUSDAT

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

DIHEXYL (2E)-2-BUTENEDIOATE

Structure

Physicochemical Descriptors

Cross References