EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90225962

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90225962


InChI Key	KMPVQUCVSURRIT-UHFFFAOYSA-N
Smiles	CCCCCCCCN1CCOCCOCCOCCOCC1
InChI	InChI=1S/C18H37NO4/c1-2-3-4-5-6-7-8-19-9-11-20-13-15-22-17-18-23-16-14-21-12-10-19/h2-18H2,1H3

InChI Key

KMPVQUCVSURRIT-UHFFFAOYSA-N

Smiles

CCCCCCCCN1CCOCCOCCOCCOCC1

InChI

InChI=1S/C18H37NO4/c1-2-3-4-5-6-7-8-19-9-11-20-13-15-22-17-18-23-16-14-21-12-10-19/h2-18H2,1H3

Property Name	Value
Molecular Formula	C18H37N1O4
Molecular Weight	331.27
AlogP	2.73
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	40.16
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H37N1O4

Molecular Weight

331.27

AlogP

2.73

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

40.16

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	75006-54-1
NORMAN SUSDAT
PubChem	14244175
ChemSpider	21163057.0

Resources

Reference

CAS NUMBER

75006-54-1

NORMAN SUSDAT

PubChem

14244175

ChemSpider

21163057.0

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...

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Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References