EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID601005605

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID601005605


InChI Key	MHDNDXQXNNAQTO-UHFFFAOYSA-N
Smiles	OC(C)CN(C)CCCCCCCCCCCCCCCC
InChI	InChI=1/C20H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(3)19-20(2)22/h20,22H,4-19H2,1-3H3

InChI Key

MHDNDXQXNNAQTO-UHFFFAOYSA-N

Smiles

OC(C)CN(C)CCCCCCCCCCCCCCCC

InChI

InChI=1/C20H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(3)19-20(2)22/h20,22H,4-19H2,1-3H3

Property Name	Value
Molecular Formula	C20H43NO
Molecular Weight	313.33
AlogP	5.78
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	23.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H43NO

Molecular Weight

313.33

AlogP

5.78

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

23.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	85154-21-8
NORMAN SUSDAT
PubChem	21149630

Resources

Reference

CAS NUMBER

85154-21-8

NORMAN SUSDAT

PubChem

21149630

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

1-(HEXADECYLMETHYLAMINO)PROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References