EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50234151

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50234151


InChI Key	KKUDUPMJXGXXKK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOCCCN(CCO)CCOCCO
InChI	InChI=1S/C21H45NO4/c1-2-3-4-5-6-7-8-9-10-11-18-25-19-12-13-22(14-16-23)15-20-26-21-17-24/h23-24H,2-21H2,1H3

InChI Key

KKUDUPMJXGXXKK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOCCCN(CCO)CCOCCO

InChI

InChI=1S/C21H45NO4/c1-2-3-4-5-6-7-8-9-10-11-18-25-19-12-13-22(14-16-23)15-20-26-21-17-24/h23-24H,2-21H2,1H3

Property Name	Value
Molecular Formula	C21H45N1O4
Molecular Weight	375.33
AlogP	3.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	62.16
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H45N1O4

Molecular Weight

375.33

AlogP

3.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

62.16

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	85068-68-4
NORMAN SUSDAT
PubChem	3020326
ChemSpider	2287248.0

Resources

Reference

CAS NUMBER

85068-68-4

NORMAN SUSDAT

PubChem

3020326

ChemSpider

2287248.0

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

2-((3-(DODECYLOXY)PROPYL)(2-(2-HYDROXYETHOXY)ETHYL)AMINO)ETHANOL

Structure

Physicochemical Descriptors

Cross References