EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20970352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20970352


InChI Key	LKJAFAGFOFGLLS-UHFFFAOYSA-N
Smiles	O=C(OCCN(CCO)CCOC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC
InChI	InChI=1/C42H79NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)47-39-36-43(35-38-44)37-40-48-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-40H2,1-2H3

InChI Key

LKJAFAGFOFGLLS-UHFFFAOYSA-N

Smiles

O=C(OCCN(CCO)CCOC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC

InChI

InChI=1/C42H79NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)47-39-36-43(35-38-44)37-40-48-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-40H2,1-2H3

Property Name	Value
Molecular Formula	C42H79NO5
Molecular Weight	677.6
AlogP	11.44
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	38.0
Polar Surface Area	76.07
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C42H79NO5

Molecular Weight

677.6

AlogP

11.44

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

38.0

Polar Surface Area

76.07

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	54999-00-7
NORMAN SUSDAT
PubChem	108655

Resources

Reference

CAS NUMBER

54999-00-7

NORMAN SUSDAT

PubChem

108655

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

[(2-HYDROXYETHYL)IMINO]DI-2,1-ETHANEDIYL DIOLEATE

Structure

Physicochemical Descriptors

Cross References