EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JMK51YVZ8V
EPA CompTox	DTXSID20242061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JMK51YVZ8V

EPA CompTox

DTXSID20242061


InChI Key	PTJGYWXDEDRLPB-UHFFFAOYSA-N
Smiles	CCCC(=O)OC/C=C/C=C/C
InChI	InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+

InChI Key

PTJGYWXDEDRLPB-UHFFFAOYSA-N

Smiles

CCCC(=O)OC/C=C/C=C/C

InChI

InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+

Property Name	Value
Molecular Formula	C10H16O2
Molecular Weight	168.12
AlogP	2.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H16O2

Molecular Weight

168.12

AlogP

2.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	95994-93-7
NORMAN SUSDAT
FDA SRS	JMK51YVZ8V
PubChem	86094
ChemSpider	77674.0

Resources

Reference

CAS NUMBER

95994-93-7

NORMAN SUSDAT

FDA SRS

JMK51YVZ8V

PubChem

86094

ChemSpider

77674.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,4-HEXADIENYL BUTYRATE

Structure

Physicochemical Descriptors

Cross References