EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50240358

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50240358


InChI Key	WQLFZTYACWPFGS-UDKDVIIMSA-N
Smiles	OC[C@@H](OC(=O)CCCCCCCCC=C)[C@H]1OC[C@H](OC(=O)CCCCCCCCC=C)[C@H]1OC(=O)CCCCCCCCC=C
InChI	InChI=1S/C39H66O8/c1-4-7-10-13-16-19-22-25-28-35(41)45-33(31-40)38-39(47-37(43)30-27-24-21-18-15-12-9-6-3)34(32-44-38)46-36(42)29-26-23-20-17-14-11-8-5-2/h4-6,33-34,38-40H,1-3,7-32H2/t33-,34+,38-,39-/m1/s1

InChI Key

WQLFZTYACWPFGS-UDKDVIIMSA-N

Smiles

OC[C@@H](OC(=O)CCCCCCCCC=C)[C@H]1OC[C@H](OC(=O)CCCCCCCCC=C)[C@H]1OC(=O)CCCCCCCCC=C

InChI

InChI=1S/C39H66O8/c1-4-7-10-13-16-19-22-25-28-35(41)45-33(31-40)38-39(47-37(43)30-27-24-21-18-15-12-9-6-3)34(32-44-38)46-36(42)29-26-23-20-17-14-11-8-5-2/h4-6,33-34,38-40H,1-3,7-32H2/t33-,34+,38-,39-/m1/s1

Property Name	Value
Molecular Formula	C39H66O8
Molecular Weight	662.48
AlogP	9.03
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	32.0
Polar Surface Area	108.36
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C39H66O8

Molecular Weight

662.48

AlogP

9.03

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

32.0

Polar Surface Area

108.36

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	94043-07-9
NORMAN SUSDAT
PubChem	44153331

Resources

Reference

CAS NUMBER

94043-07-9

NORMAN SUSDAT

PubChem

44153331

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

SORBITAN, TRI-10-UNDECENOATE

Structure

Physicochemical Descriptors

Cross References