EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID9028916

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID9028916


InChI Key	AHXAFRYDOIIROB-UHFFFAOYSA-L
Smiles	[Ca+2].O=S(=O)([O-])C1=CC=C(C=C1)CCCCCCC(CC)CC.O=S(=O)([O-])C1=CC=C(C=C1)CCCCCCC(CC)CC
InChI	InChI=1/2C17H28O3S.Ca/c21-3-15(4-2)9-7-5-6-8-10-16-11-13-17(14-12-16)21(18,19)20;/h211-15H,3-10H2,1-2H3,(H,18,19,20);/q;;+2/p-2

InChI Key

AHXAFRYDOIIROB-UHFFFAOYSA-L

Smiles

[Ca+2].O=S(=O)([O-])C1=CC=C(C=C1)CCCCCCC(CC)CC.O=S(=O)([O-])C1=CC=C(C=C1)CCCCCCC(CC)CC

InChI

InChI=1/2C17H28O3S.Ca/c2*1-3-15(4-2)9-7-5-6-8-10-16-11-13-17(14-12-16)21(18,19)20;/h2*11-15H,3-10H2,1-2H3,(H,18,19,20);/q;;+2/p-2

Property Name	Value
Molecular Formula	C17H28O3S
Molecular Weight	662.3
AlogP	8.66
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	20.0
Polar Surface Area	114.4
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C17H28O3S

Molecular Weight

662.3

AlogP

8.66

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

20.0

Polar Surface Area

114.4

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	68953-96-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

68953-96-8

NORMAN SUSDAT

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENESULFONIC ACID, MONO-C11-13-BRANCHED ALKYL DERIVS., CALCIUM SALTS

Structure

Physicochemical Descriptors

Cross References