EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F4Y81VYC61
EPA CompTox	DTXSID60185246

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F4Y81VYC61

EPA CompTox

DTXSID60185246


InChI Key	YGCMLNDQGHTAPC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCNCCO
InChI	InChI=1S/C20H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h21-22H,2-20H2,1H3

InChI Key

YGCMLNDQGHTAPC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCNCCO

InChI

InChI=1S/C20H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h21-22H,2-20H2,1H3

Property Name	Value
Molecular Formula	C20H43N1O1
Molecular Weight	313.33
AlogP	5.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	32.26
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H43N1O1

Molecular Weight

313.33

AlogP

5.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

32.26

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	31314-15-5
NORMAN SUSDAT
FDA SRS	F4Y81VYC61
PubChem	3015553
ChemSpider	2283673.0

Resources

Reference

CAS NUMBER

31314-15-5

NORMAN SUSDAT

FDA SRS

F4Y81VYC61

PubChem

3015553

ChemSpider

2283673.0

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-(OCTADECYLAMINO)ETHANOL

Structure

Physicochemical Descriptors

Cross References