EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form

Keyword(s):

Surfactants

Molecule Category

Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	QANVQYKQPMHTAM-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(O)(=O)=O
InChI	InChI=1S/C24H46O7S/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4/h20-22H,5-19H2,1-4H3,(H,27,28,29)

InChI Key

QANVQYKQPMHTAM-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(O)(=O)=O

InChI

InChI=1S/C24H46O7S/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4/h20-22H,5-19H2,1-4H3,(H,27,28,29)

Property Name	Value
Molecular Formula	C24H46O7S1
Molecular Weight	478.3
AlogP	5.71
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	106.97
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H46O7S1

Molecular Weight

478.3

AlogP

5.71

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

106.97

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

32.0

Resources	Reference
NORMAN SUSDAT
PubChem	169099
ChemSpider	147895.0

Resources

Reference

NORMAN SUSDAT

PubChem

169099

ChemSpider

147895.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1,4-BIS(8-METHYLNONOXY)-1,4-DIOXOBUTANE-2-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References