EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40953480

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40953480


InChI Key	UNRSNCKZHFVYJZ-UHFFFAOYSA-N
Smiles	O=C1OC(=O)C=C1.CCCCCCCCCCCCC=C
InChI	InChI=1S/C14H28.C4H2O3/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;5-3-1-2-4(6)7-3/h3H,1,4-14H2,2H3;1-2H

InChI Key

UNRSNCKZHFVYJZ-UHFFFAOYSA-N

Smiles

O=C1OC(=O)C=C1.CCCCCCCCCCCCC=C

InChI

InChI=1S/C14H28.C4H2O3/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;5-3-1-2-4(6)7-3/h3H,1,4-14H2,2H3;1-2H

Property Name	Value
Molecular Formula	C18H30O3
Molecular Weight	294.22
AlogP	5.11
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	43.37
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H30O3

Molecular Weight

294.22

AlogP

5.11

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

43.37

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	31473-53-7
NORMAN SUSDAT
PubChem	161711

Resources

Reference

CAS NUMBER

31473-53-7

NORMAN SUSDAT

PubChem

161711

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

2,5-FURANDIONE, POLYMER WITH 1-TETRADECENE

Structure

Physicochemical Descriptors

Cross References