EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID0063573

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID0063573


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


InChI Key	QVBODZPPYSSMEL-UHFFFAOYSA-N
Smiles	NCCO.CCCCCCCCCCCCOS(O)(=O)=O
InChI	InChI=1S/C12H26O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;3-1-2-4/h2-12H2,1H3,(H,13,14,15);4H,1-3H2

InChI Key

QVBODZPPYSSMEL-UHFFFAOYSA-N

Smiles

NCCO.CCCCCCCCCCCCOS(O)(=O)=O

InChI

InChI=1S/C12H26O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;3-1-2-4/h2-12H2,1H3,(H,13,14,15);4H,1-3H2

Property Name	Value
Molecular Formula	C14H33NO5S
Molecular Weight	327.21
AlogP	2.66
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	109.85
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H33NO5S

Molecular Weight

327.21

AlogP

2.66

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

109.85

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	4722-98-9
NORMAN SUSDAT
PubChem	78449

Resources

Reference

CAS NUMBER

4722-98-9

NORMAN SUSDAT

PubChem

78449


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-HYDROXYETHYL)AMMONIUM DODECYL SULPHATE

Structure

Physicochemical Descriptors

Cross References