EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID2042010

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID2042010


InChI Key	VLKIFCBXANYYCK-UHFFFAOYSA-M
Smiles	CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)O[Na]
InChI	InChI=1/C21H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1

InChI Key

VLKIFCBXANYYCK-UHFFFAOYSA-M

Smiles

CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)O[Na]

InChI

InChI=1/C21H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1

Property Name	Value
Molecular Formula	C21H38NNaO3
Molecular Weight	375.27
AlogP	1.24
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	17.0
Polar Surface Area	60.44
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H38NNaO3

Molecular Weight

375.27

AlogP

1.24

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

17.0

Polar Surface Area

60.44

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	3624-77-9
NORMAN SUSDAT
PubChem	23675452
ChemSpider	21160266.0

Resources

Reference

CAS NUMBER

3624-77-9

NORMAN SUSDAT

PubChem

23675452

ChemSpider

21160266.0

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

SODIUM [METHYL(OCTADEC-9-ENOYL)AMINO]ACETATE

Structure

Physicochemical Descriptors

Cross References