EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
UNII	00YIU5438U
EPA CompTox	DTXSID9036646

Keyword(s):

Surfactants

Molecule Category

Free-form

UNII

00YIU5438U

EPA CompTox

DTXSID9036646


InChI Key	WDFRNBJHDMUMBL-SFXMZLMHSA-M
Smiles	C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@H]2C1(CC[C@@H]3C2[C@H](CC4C3(CC[C@@H](C4)O)C)O)C.[Na+]
InChI	InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15?,16-,17-,18+,19+,20-,22?,23?,24?;/m0./s1

InChI Key

WDFRNBJHDMUMBL-SFXMZLMHSA-M

Smiles

C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@H]2C1(CC[C@@H]3C2[C@H](CC4C3(CC[C@@H](C4)O)C)O)C.[Na+]

InChI

InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15?,16-,17-,18+,19+,20-,22?,23?,24?;/m0./s1

Property Name	Value
Molecular Formula	C24H39NaO4
Molecular Weight	414.27
AlogP	0.15
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	80.59
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H39NaO4

Molecular Weight

414.27

AlogP

0.15

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

80.59

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	1117-86-8
NORMAN SUSDAT
FDA SRS	00YIU5438U
PubChem	23691002
ChemSpider	16595.0

Resources

Reference

CAS NUMBER

1117-86-8

NORMAN SUSDAT

FDA SRS

00YIU5438U

PubChem

23691002

ChemSpider

16595.0

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

CAPRYLYL GLYCOL

Structure

Physicochemical Descriptors

Cross References