EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YB36BH3ZDP
EPA CompTox	DTXSID80187560

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YB36BH3ZDP

EPA CompTox

DTXSID80187560


InChI Key	NBXKUSNBCPPKRA-UHFFFAOYSA-N
Smiles	C1COCCOCCOCCOCCOCC[NH2+]1
InChI	InChI=1S/C12H25NO5/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13H,1-12H2

InChI Key

NBXKUSNBCPPKRA-UHFFFAOYSA-N

Smiles

C1COCCOCCOCCOCCOCC[NH2+]1

InChI

InChI=1S/C12H25NO5/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13H,1-12H2

Property Name	Value
Molecular Formula	C12H25N1O5
Molecular Weight	263.17
AlogP	-0.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Polar Surface Area	58.18
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H25N1O5

Molecular Weight

263.17

AlogP

-0.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Polar Surface Area

58.18

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	33941-15-0
NORMAN SUSDAT
FDA SRS	YB36BH3ZDP
PubChem	118578
ChemSpider	105979.0

Resources

Reference

CAS NUMBER

33941-15-0

NORMAN SUSDAT

FDA SRS

YB36BH3ZDP

PubChem

118578

ChemSpider

105979.0

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

1,4,7,10,13-PENTAOXA-16-AZACYCLOOCTADECANE

Structure

Physicochemical Descriptors

Cross References