EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00196477

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00196477


InChI Key	ZBVDHDQYDKHVEN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1S/C64H126N2O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-62(68)71-59-55-65(54-58-67)52-53-66(56-60-72-63(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-61-73-64(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h67H,4-61H2,1-3H3

InChI Key

ZBVDHDQYDKHVEN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C64H126N2O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-62(68)71-59-55-65(54-58-67)52-53-66(56-60-72-63(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-61-73-64(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h67H,4-61H2,1-3H3

Property Name	Value
Molecular Formula	C64H126N2O7
Molecular Weight	1034.96
AlogP	18.0
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	62.0
Polar Surface Area	105.61
Heavy Atoms	73.0

Property Name

Value

Molecular Formula

C64H126N2O7

Molecular Weight

1034.96

AlogP

18.0

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

62.0

Polar Surface Area

105.61

Heavy Atoms

73.0

Resources	Reference
CAS NUMBER	45325-73-3
NORMAN SUSDAT
PubChem	168118
ChemSpider	147058.0

Resources

Reference

CAS NUMBER

45325-73-3

NORMAN SUSDAT

PubChem

168118

ChemSpider

147058.0

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

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

Last update: Monday, 3 November 2025

((2-((2-HYDROXYETHYL)(2-((1-OXOOCTADECYL)OXY)ETHYL)AMINO)ETHYL)IMINO)DIETHANE-1,2-DIYL DISTEARATE

Structure

Physicochemical Descriptors

Cross References