EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID10883942

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID10883942


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


InChI Key	NRCIPQBRBAFTIA-UHFFFAOYSA-N
Smiles	O=C(OC)C(CCCCCCCCCCCCCCCC)S(=O)(=O)O
InChI	InChI=1/C19H38O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23/h18H,3-17H2,1-2H3,(H,21,22,23)

InChI Key

NRCIPQBRBAFTIA-UHFFFAOYSA-N

Smiles

O=C(OC)C(CCCCCCCCCCCCCCCC)S(=O)(=O)O

InChI

InChI=1/C19H38O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23/h18H,3-17H2,1-2H3,(H,21,22,23)

Property Name	Value
Molecular Formula	C19H38O5S
Molecular Weight	378.24
AlogP	5.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	80.67
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H38O5S

Molecular Weight

378.24

AlogP

5.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

80.67

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3076-26-4
NORMAN SUSDAT
PubChem	18317

Resources

Reference

CAS NUMBER

3076-26-4

NORMAN SUSDAT

PubChem

18317


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-METHYL 2-SULPHOOCTADECANOATE

Structure

Physicochemical Descriptors

Cross References