EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	Q7AO2R1M0B
EPA CompTox	DTXSID2027462

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

Q7AO2R1M0B

EPA CompTox

DTXSID2027462


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
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

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

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

AMMONIUM DODECYL SULPHATE

Structure

Physicochemical Descriptors

Cross References