EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7070474

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7070474


InChI Key	CQDMCVJMVGGZHQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1S/C42H82O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h43H,4-39H2,1-3H3

InChI Key

CQDMCVJMVGGZHQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C42H82O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h43H,4-39H2,1-3H3

Property Name	Value
Molecular Formula	C42H82O5
Molecular Weight	666.62
AlogP	12.98
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	38.0
Polar Surface Area	72.83
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C42H82O5

Molecular Weight

666.62

AlogP

12.98

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

38.0

Polar Surface Area

72.83

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	66753-01-3
NORMAN SUSDAT
PubChem	171806
ChemSpider	150189.0

Resources

Reference

CAS NUMBER

66753-01-3

NORMAN SUSDAT

PubChem

171806

ChemSpider

150189.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

OCTADECANOIC ACID, 2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References