EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50917331

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50917331


InChI Key	PPXRWADJRFKXFV-UHFFFAOYSA-N
Smiles	O=C(OCC1OCC(O)C(OC(=O)CCCCCCCCCCCCCCCCC)C1O)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)48-36-38-41(46)42(37(43)35-47-38)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-43,46H,3-36H2,1-2H3

InChI Key

PPXRWADJRFKXFV-UHFFFAOYSA-N

Smiles

O=C(OCC1OCC(O)C(OC(=O)CCCCCCCCCCCCCCCCC)C1O)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)48-36-38-41(46)42(37(43)35-47-38)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-43,46H,3-36H2,1-2H3

Property Name	Value
Molecular Formula	C42H80O7
Molecular Weight	696.59
AlogP	11.09
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	35.0
Polar Surface Area	102.29
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C42H80O7

Molecular Weight

696.59

AlogP

11.09

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

35.0

Polar Surface Area

102.29

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	93892-64-9
NORMAN SUSDAT
PubChem	16205844

Resources

Reference

CAS NUMBER

93892-64-9

NORMAN SUSDAT

PubChem

16205844

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

TETRAHYDRO-3,5-DIHYDROXY-2-[[(1-OXOOCTADECYL)OXY]METHYL]-2H-PYRAN-4-YL STEARATE

Structure

Physicochemical Descriptors

Cross References