EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070012

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070012


InChI Key	QZEJJPSZCXBLAI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCNCCO
InChI	InChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)26-21-19-23-18-20-24/h23-24H,2-21H2,1H3

InChI Key

QZEJJPSZCXBLAI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCNCCO

InChI

InChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)26-21-19-23-18-20-24/h23-24H,2-21H2,1H3

Property Name	Value
Molecular Formula	C22H45N1O3
Molecular Weight	371.34
AlogP	5.37
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	58.56
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H45N1O3

Molecular Weight

371.34

AlogP

5.37

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

58.56

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	63833-80-7
NORMAN SUSDAT
PubChem	114312
ChemSpider	102371.0

Resources

Reference

CAS NUMBER

63833-80-7

NORMAN SUSDAT

PubChem

114312

ChemSpider

102371.0

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

OCTADECANOIC ACID, 2-[(2-HYDROXYETHYL)AMINO]ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References