EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J8S16X2LBL
EPA CompTox	DTXSID00242589

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J8S16X2LBL

EPA CompTox

DTXSID00242589


InChI Key	PGZPJUINMYJERW-UHFFFAOYSA-N
Smiles	O=C(OC(C)(C)CCCC(=C)CC)CCC
InChI	InChI=1/C14H26O2/c1-6-9-13(15)16-14(4,5)11-8-10-12(3)7-2/h3,6-11H2,1-2,4-5H3

InChI Key

PGZPJUINMYJERW-UHFFFAOYSA-N

Smiles

O=C(OC(C)(C)CCCC(=C)CC)CCC

InChI

InChI=1/C14H26O2/c1-6-9-13(15)16-14(4,5)11-8-10-12(3)7-2/h3,6-11H2,1-2,4-5H3

Property Name	Value
Molecular Formula	C14H26O2
Molecular Weight	226.19
AlogP	4.24
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H26O2

Molecular Weight

226.19

AlogP

4.24

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	96846-67-2
NORMAN SUSDAT
FDA SRS	J8S16X2LBL
PubChem	16206164

Resources

Reference

CAS NUMBER

96846-67-2

NORMAN SUSDAT

FDA SRS

J8S16X2LBL

PubChem

16206164

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

1,1-DIMETHYL-5-METHYLENEHEPTYL BUTYRATE

Structure

Physicochemical Descriptors

Cross References