EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	VR297B9F58
EPA CompTox	DTXSID50892391

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

VR297B9F58

EPA CompTox

DTXSID50892391


InChI Key	TUFJPPAQOXUHRI-MDZDMXLPSA-N
Smiles	CCCCCCCC/C=C/CCCCCCCCNCCCN.CC(O)=O.CC(O)=O
InChI	InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9+

InChI Key

TUFJPPAQOXUHRI-MDZDMXLPSA-N

Smiles

CCCCCCCC/C=C/CCCCCCCCNCCCN.CC(O)=O.CC(O)=O

InChI

InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9+

Property Name	Value
Molecular Formula	C21H44N2
Molecular Weight	324.35
AlogP	5.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	38.05
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H44N2

Molecular Weight

324.35

AlogP

5.96

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

38.05

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	7173-67-3
NORMAN SUSDAT
FDA SRS	VR297B9F58

Resources

Reference

CAS NUMBER

7173-67-3

NORMAN SUSDAT

FDA SRS

VR297B9F58

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

(Z)-1-(OCTADEC-9-ENYLAMMONIO)PROPANE-3-AMMONIUM DIACETATE

Structure

Physicochemical Descriptors

Cross References