EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QU767BKM8T
EPA CompTox	DTXSID80888666

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QU767BKM8T

EPA CompTox

DTXSID80888666


InChI Key	BAGORNXZZUTBGV-UHFFFAOYSA-N
Smiles	O=C(O)CCCCC(OC(=O)CCCCC=CCCC)CCCC
InChI	InChI=1/C20H36O4/c1-3-5-7-8-9-10-11-17-20(23)24-18(14-6-4-2)15-12-13-16-19(21)22/h7-8,18H,3-6,9-17H2,1-2H3,(H,21,22)

InChI Key

BAGORNXZZUTBGV-UHFFFAOYSA-N

Smiles

O=C(O)CCCCC(OC(=O)CCCCC=CCCC)CCCC

InChI

InChI=1/C20H36O4/c1-3-5-7-8-9-10-11-17-20(23)24-18(14-6-4-2)15-12-13-16-19(21)22/h7-8,18H,3-6,9-17H2,1-2H3,(H,21,22)

Property Name	Value
Molecular Formula	C20H36O4
Molecular Weight	340.26
AlogP	5.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	63.6
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H36O4

Molecular Weight

340.26

AlogP

5.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

63.6

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	85392-06-9
NORMAN SUSDAT
FDA SRS	QU767BKM8T
PubChem	174454

Resources

Reference

CAS NUMBER

85392-06-9

NORMAN SUSDAT

FDA SRS

QU767BKM8T

PubChem

174454

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

1-BUTYL-5-CARBOXYPENTYL 6-DECENOATE

Structure

Physicochemical Descriptors

Cross References