EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50893540

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50893540


InChI Key	VSXDJUKBLDLTTB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OCC(C)(C)C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC
InChI	InChI=1S/C40H76N2O4/c1-7-9-11-13-15-17-19-21-25-29-37(43)45-35-39(3,4)33-41-31-27-23-24-28-32-42-34-40(5,6)36-46-38(44)30-26-22-20-18-16-14-12-10-8-2/h33-34H,7-32,35-36H2,1-6H3

InChI Key

VSXDJUKBLDLTTB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OCC(C)(C)C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC

InChI

InChI=1S/C40H76N2O4/c1-7-9-11-13-15-17-19-21-25-29-37(43)45-35-39(3,4)33-41-31-27-23-24-28-32-42-34-40(5,6)36-46-38(44)30-26-22-20-18-16-14-12-10-8-2/h33-34H,7-32,35-36H2,1-6H3

Property Name	Value
Molecular Formula	C40H76N2O4
Molecular Weight	648.58
AlogP	11.67
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	33.0
Polar Surface Area	77.32
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C40H76N2O4

Molecular Weight

648.58

AlogP

11.67

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

33.0

Polar Surface Area

77.32

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	613222-52-9
NORMAN SUSDAT
PubChem	89999103

Resources

Reference

CAS NUMBER

613222-52-9

NORMAN SUSDAT

PubChem

89999103

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

1,6-BIS-[(2,2-DIMETHYL-3-LAUROYLOXY-PROPYLIDENE)-AMINO]HEXANE

Structure

Physicochemical Descriptors

Cross References