EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	GQIQPZPZQNIQGQ-UHFFFAOYSA-N
Smiles	O=C(OCC(OC(=O)CCCCCCCC1OC1CCCCCCCC)C)CCCCCCCC2OC2CCCCCCCC
InChI	InChI=1/C39H72O6/c1-4-6-8-10-14-20-26-34-36(44-34)28-22-16-12-18-24-30-38(40)42-32-33(3)43-39(41)31-25-19-13-17-23-29-37-35(45-37)27-21-15-11-9-7-5-2/h33-37H,4-32H2,1-3H3

InChI Key

GQIQPZPZQNIQGQ-UHFFFAOYSA-N

Smiles

O=C(OCC(OC(=O)CCCCCCCC1OC1CCCCCCCC)C)CCCCCCCC2OC2CCCCCCCC

InChI

InChI=1/C39H72O6/c1-4-6-8-10-14-20-26-34-36(44-34)28-22-16-12-18-24-30-38(40)42-32-33(3)43-39(41)31-25-19-13-17-23-29-37-35(45-37)27-21-15-11-9-7-5-2/h33-37H,4-32H2,1-3H3

Property Name	Value
Molecular Formula	C39H72O6
Molecular Weight	636.53
AlogP	10.96
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	33.0
Polar Surface Area	77.66
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C39H72O6

Molecular Weight

636.53

AlogP

10.96

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

33.0

Polar Surface Area

77.66

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	67860-05-3
NORMAN SUSDAT
PubChem	106921

Resources

Reference

CAS NUMBER

67860-05-3

NORMAN SUSDAT

PubChem

106921

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

PROPYLENE BIS[3-OCTYLOXIRAN-2-OCTANOATE]

Structure

Physicochemical Descriptors

Cross References