EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID20860401

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID20860401


InChI Key	SWPLMYYBIPGCRH-UHFFFAOYSA-N
Smiles	O=S(=O)(O)OCCOCCCCCCCCCCCCCC
InChI	InChI=1S/C16H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21-22(17,18)19/h2-16H2,1H3,(H,17,18,19)

InChI Key

SWPLMYYBIPGCRH-UHFFFAOYSA-N

Smiles

O=S(=O)(O)OCCOCCCCCCCCCCCCCC

InChI

InChI=1S/C16H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21-22(17,18)19/h2-16H2,1H3,(H,17,18,19)

Property Name	Value
Molecular Formula	C16H34O5S
Molecular Weight	338.21
AlogP	4.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	72.83
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H34O5S

Molecular Weight

338.21

AlogP

4.52

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

72.83

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	42228-60-4
NORMAN SUSDAT
PubChem	10215328
ChemSpider	8390820.0

Resources

Reference

CAS NUMBER

42228-60-4

NORMAN SUSDAT

PubChem

10215328

ChemSpider

8390820.0


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).

2-(TETRADECYLOXY)ETHYL HYDROGEN SULFATE

Structure

Physicochemical Descriptors

Cross References