EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B426XSA7E7
EPA CompTox	DTXSID101309935

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B426XSA7E7

EPA CompTox

DTXSID101309935


InChI Key	DYIDDAHHUMHEEQ-SOFGYWHQSA-N
Smiles	CCCCCCCC(=O)OCCC=CCC
InChI	InChI=1/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3

InChI Key

DYIDDAHHUMHEEQ-SOFGYWHQSA-N

Smiles

CCCCCCCC(=O)OCCC=CCC

InChI

InChI=1/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3

Property Name	Value
Molecular Formula	C14H26O2
Molecular Weight	226.19
AlogP	4.25
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H26O2

Molecular Weight

226.19

AlogP

4.25

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	87619-90-7
NORMAN SUSDAT
FDA SRS	B426XSA7E7

Resources

Reference

CAS NUMBER

87619-90-7

NORMAN SUSDAT

FDA SRS

B426XSA7E7

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

(E)-3-HEXENYL OCTANOATE

Structure

Physicochemical Descriptors

Cross References