EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID9071210

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID9071210


InChI Key	IOERSEDKYYZDFT-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCOC(=O)C=CC(O)=O
InChI	InChI=1S/C14H24O4/c1-12(2)8-6-4-3-5-7-11-18-14(17)10-9-13(15)16/h9-10,12H,3-8,11H2,1-2H3,(H,15,16)

InChI Key

IOERSEDKYYZDFT-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCOC(=O)C=CC(O)=O

InChI

InChI=1S/C14H24O4/c1-12(2)8-6-4-3-5-7-11-18-14(17)10-9-13(15)16/h9-10,12H,3-8,11H2,1-2H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H24O4
Molecular Weight	256.17
AlogP	3.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	63.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H24O4

Molecular Weight

256.17

AlogP

3.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

63.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	68186-70-9
NORMAN SUSDAT
PubChem	121232814

Resources

Reference

CAS NUMBER

68186-70-9

NORMAN SUSDAT

PubChem

121232814

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

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Structure

Physicochemical Descriptors

Cross References