EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	8730J0D3EV
EPA CompTox	DTXSID5042405

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

8730J0D3EV

EPA CompTox

DTXSID5042405


InChI Key	FOSNFLMXYRQNAF-UHFFFAOYNA-M
Smiles	[Na+].CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-]
InChI	InChI=1S/C24H44O6/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-22(25)29-21(4)24(28)30-20(3)23(26)27/h19-21H,5-18H2,1-4H3,(H,26,27)/t20-,21-/m1/s1

InChI Key

FOSNFLMXYRQNAF-UHFFFAOYNA-M

Smiles

[Na+].CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-]

InChI

InChI=1S/C24H44O6/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-22(25)29-21(4)24(28)30-20(3)23(26)27/h19-21H,5-18H2,1-4H3,(H,26,27)/t20-,21-/m1/s1

Property Name	Value
Molecular Formula	C24H44O6
Molecular Weight	428.31
AlogP	6.05
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	89.9
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H44O6

Molecular Weight

428.31

AlogP

6.05

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

89.9

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	66988-04-3
NORMAN SUSDAT
FDA SRS	8730J0D3EV
ChemSpider	2289747.0

Resources

Reference

CAS NUMBER

66988-04-3

NORMAN SUSDAT

FDA SRS

8730J0D3EV

ChemSpider

2289747.0

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 ISOSTEAROYL-2-LACTYLATE

Structure

Physicochemical Descriptors

Cross References