EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	Q2D137471S
EPA CompTox	DTXSID2051342

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

Q2D137471S

EPA CompTox

DTXSID2051342


InChI Key	PEWNRQODUMGNCG-UHFFFAOYSA-N
Smiles	[NH4+].CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S([O-])(=O)=O
InChI	InChI=1S/C24H46O7S.H3N/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);1H3

InChI Key

PEWNRQODUMGNCG-UHFFFAOYSA-N

Smiles

[NH4+].CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S([O-])(=O)=O

InChI

InChI=1S/C24H46O7S.H3N/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);1H3

Property Name	Value
Molecular Formula	C24H49NO7S
Molecular Weight	495.32
AlogP	5.87
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	141.97
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C24H49NO7S

Molecular Weight

495.32

AlogP

5.87

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

141.97

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	144093-88-9
NORMAN SUSDAT
FDA SRS	Q2D137471S
PubChem	19738654

Resources

Reference

CAS NUMBER

144093-88-9

NORMAN SUSDAT

FDA SRS

Q2D137471S

PubChem

19738654

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

BUTANEDIOIC ACID, SULFO-1,4-DIISODECYL ESTER, AMMONIUM SALT

Structure

Physicochemical Descriptors

Cross References