EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	Q7AO2R1M0B

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

Q7AO2R1M0B


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


InChI Key	BTBJBAZGXNKLQC-UHFFFAOYSA-N
Smiles	[NH4+].CCCCCCCCCCCCOS(=O)(=O)[O-]
InChI	InChI=1/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3

InChI Key

BTBJBAZGXNKLQC-UHFFFAOYSA-N

Smiles

[NH4+].CCCCCCCCCCCCOS(=O)(=O)[O-]

InChI

InChI=1/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3

Property Name	Value
Molecular Formula	C12H29NO4S
Molecular Weight	283.18
AlogP	3.89
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	98.6
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H29NO4S

Molecular Weight

283.18

AlogP

3.89

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

98.6

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2235-54-3
NORMAN SUSDAT
FDA SRS	Q7AO2R1M0B

Resources

Reference

CAS NUMBER

2235-54-3

NORMAN SUSDAT

FDA SRS

Q7AO2R1M0B


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).

AMMONIUM DODECYL SULPHATE

Structure

Physicochemical Descriptors

Cross References