EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B828OBJ1V7
EPA CompTox	DTXSID20869131

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B828OBJ1V7

EPA CompTox

DTXSID20869131


InChI Key	GDHWAMVEOAWHIM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)COC(=O)CCCCCCCCCCC(O)CCCCCC
InChI	InChI=1S/C46H92O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-37-41-45(48)43-50-46(49)42-38-34-31-28-27-29-32-36-40-44(47)39-35-8-6-4-2/h44-45,47-48H,3-43H2,1-2H3

InChI Key

GDHWAMVEOAWHIM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)COC(=O)CCCCCCCCCCC(O)CCCCCC

InChI

InChI=1S/C46H92O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-37-41-45(48)43-50-46(49)42-38-34-31-28-27-29-32-36-40-44(47)39-35-8-6-4-2/h44-45,47-48H,3-43H2,1-2H3

Property Name	Value
Molecular Formula	C46H92O4
Molecular Weight	708.7
AlogP	14.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	43.0
Polar Surface Area	66.76
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C46H92O4

Molecular Weight

708.7

AlogP

14.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

43.0

Polar Surface Area

66.76

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	93840-71-2
NORMAN SUSDAT
FDA SRS	B828OBJ1V7
PubChem	3022578
ChemSpider	2289043.0

Resources

Reference

CAS NUMBER

93840-71-2

NORMAN SUSDAT

FDA SRS

B828OBJ1V7

PubChem

3022578

ChemSpider

2289043.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

HYDROXYOCTACOSANYL HYDROXYSTEARATE

Structure

Physicochemical Descriptors

Cross References