EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10225964

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10225964


InChI Key	PTQYCIMKWDCVIP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCN1CCOCCOCCOCCOCC1
InChI	InChI=1S/C22H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-15-24-17-19-26-21-22-27-20-18-25-16-14-23/h2-22H2,1H3

InChI Key

PTQYCIMKWDCVIP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCN1CCOCCOCCOCCOCC1

InChI

InChI=1S/C22H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-15-24-17-19-26-21-22-27-20-18-25-16-14-23/h2-22H2,1H3

Property Name	Value
Molecular Formula	C22H45N1O4
Molecular Weight	387.33
AlogP	4.29
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	11.0
Polar Surface Area	40.16
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H45N1O4

Molecular Weight

387.33

AlogP

4.29

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

11.0

Polar Surface Area

40.16

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	75006-56-3
NORMAN SUSDAT
PubChem	13692128
ChemSpider	21163059.0

Resources

Reference

CAS NUMBER

75006-56-3

NORMAN SUSDAT

PubChem

13692128

ChemSpider

21163059.0

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

13-DODECYL-1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE

Structure

Physicochemical Descriptors

Cross References