EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4071928

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4071928


InChI Key	GWDOXPUQJKXPGI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)N1CCN(CCO)C(=O)N(CCO)CCN(C(=O)CCCCCCCCCCCCCCCCC)C1=O
InChI	InChI=1S/C46H88N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(53)49-37-35-47(39-41-51)45(55)48(40-42-52)36-38-50(46(49)56)44(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-52H,3-42H2,1-2H3

InChI Key

GWDOXPUQJKXPGI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)N1CCN(CCO)C(=O)N(CCO)CCN(C(=O)CCCCCCCCCCCCCCCCC)C1=O

InChI

InChI=1S/C46H88N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(53)49-37-35-47(39-41-51)45(55)48(40-42-52)36-38-50(46(49)56)44(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-52H,3-42H2,1-2H3

Property Name	Value
Molecular Formula	C46H88N4O6
Molecular Weight	792.67
AlogP	11.01
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	36.0
Polar Surface Area	121.7
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C46H88N4O6

Molecular Weight

792.67

AlogP

11.01

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

36.0

Polar Surface Area

121.7

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	68959-31-9
NORMAN SUSDAT
PubChem	111958
ChemSpider	100383.0

Resources

Reference

CAS NUMBER

68959-31-9

NORMAN SUSDAT

PubChem

111958

ChemSpider

100383.0

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...

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

Last update: Monday, 3 November 2025

1,3,6,8-TETRAZECINE-2,7-DIONE, OCTAHYDRO-1,3-BIS(2-HYDROXYETHYL)-6,8-BIS(1-OXOOCTADECYL)-

Structure

Physicochemical Descriptors

Cross References