EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	63Y91GM18S
EPA CompTox	DTXSID90883304

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

63Y91GM18S

EPA CompTox

DTXSID90883304


InChI Key	UDZAXLGLNUMCRX-KHPPLWFESA-N
Smiles	CCCCCCCCC=C/CCCCCCCC(=O)NCC(C)O
InChI	InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10-

InChI Key

UDZAXLGLNUMCRX-KHPPLWFESA-N

Smiles

CCCCCCCCC=C/CCCCCCCC(=O)NCC(C)O

InChI

InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10-

Property Name	Value
Molecular Formula	C21H41N1O2
Molecular Weight	339.31
AlogP	6.36
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	52.82
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H41N1O2

Molecular Weight

339.31

AlogP

6.36

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

52.82

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	111-05-7
NORMAN SUSDAT
FDA SRS	63Y91GM18S
PubChem	6436066
ChemSpider	4940742.0

Resources

Reference

CAS NUMBER

111-05-7

NORMAN SUSDAT

FDA SRS

63Y91GM18S

PubChem

6436066

ChemSpider

4940742.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OLEIC ACID ISOPROPANOLAMIDE

Structure

Physicochemical Descriptors

Cross References