EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID301021244

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID301021244


InChI Key	TZKLETZQFBNKFN-NQLNTKRDNA-N
Smiles	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(C)N
InChI	InChI=1/C21H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h7-8,10-11,20H,3-6,9,12-19,22H2,1-2H3/b8-7-,11-10-

InChI Key

TZKLETZQFBNKFN-NQLNTKRDNA-N

Smiles

CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(C)N

InChI

InChI=1/C21H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h7-8,10-11,20H,3-6,9,12-19,22H2,1-2H3/b8-7-,11-10-

Property Name	Value
Molecular Formula	C21H39N1O2
Molecular Weight	337.3
AlogP	5.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	52.32
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H39N1O2

Molecular Weight

337.3

AlogP

5.69

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

52.32

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	71685-98-8
NORMAN SUSDAT
PubChem	5743609
ChemSpider	4675425.0

Resources

Reference

CAS NUMBER

71685-98-8

NORMAN SUSDAT

PubChem

5743609

ChemSpider

4675425.0

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-AMINOPROPYL (9Z,12Z)-OCTADECA-9,12-DIENOATE

Structure

Physicochemical Descriptors

Cross References