EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5MYL465X9V
EPA CompTox	DTXSID60169581

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5MYL465X9V

EPA CompTox

DTXSID60169581


InChI Key	HBHLHEJVEMYNOX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOCCN(CCO)CCO
InChI	InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-17-22-18-14-19(12-15-20)13-16-21/h20-21H,2-18H2,1H3

InChI Key

HBHLHEJVEMYNOX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOCCN(CCO)CCO

InChI

InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-17-22-18-14-19(12-15-20)13-16-21/h20-21H,2-18H2,1H3

Property Name	Value
Molecular Formula	C18H39N1O3
Molecular Weight	317.29
AlogP	3.21
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	52.93
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H39N1O3

Molecular Weight

317.29

AlogP

3.21

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

52.93

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1733-93-3
NORMAN SUSDAT
FDA SRS	5MYL465X9V
PubChem	74429
ChemSpider	67021.0

Resources

Reference

CAS NUMBER

1733-93-3

NORMAN SUSDAT

FDA SRS

5MYL465X9V

PubChem

74429

ChemSpider

67021.0

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

2,2'-((2-(DODECYLOXY)ETHYL)IMINO)BISETHANOL

Structure

Physicochemical Descriptors

Cross References