EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00161206

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00161206


InChI Key	TZMDJYBJDWYXPR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1S/C41H81NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-38-36-42(3)37-39-46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3

InChI Key

TZMDJYBJDWYXPR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C41H81NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-38-36-42(3)37-39-46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3

Property Name	Value
Molecular Formula	C41H81N1O4
Molecular Weight	651.62
AlogP	12.53
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	38.0
Polar Surface Area	55.84
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C41H81N1O4

Molecular Weight

651.62

AlogP

12.53

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

38.0

Polar Surface Area

55.84

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	13998-76-0
NORMAN SUSDAT
PubChem	84146
ChemSpider	75914.0

Resources

Reference

CAS NUMBER

13998-76-0

NORMAN SUSDAT

PubChem

84146

ChemSpider

75914.0

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

(METHYLIMINO)DIETHANE-1,2-DIYL DISTEARATE

Structure

Physicochemical Descriptors

Cross References