EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
EPA CompTox	DTXSID4028046

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

EPA CompTox

DTXSID4028046


InChI Key	MKFUUBCXQNCPIP-UHFFFAOYSA-L
Smiles	[Ca++].CCCCCCCCCc1cc2c(cccc2)c(c1CCCCCCCCC)S(=O)(=O)[O-].CCCCCCCCCc1cc2c(cccc2)c(c1CCCCCCCCC)S(=O)(=O)[O-]
InChI	InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31)

InChI Key

MKFUUBCXQNCPIP-UHFFFAOYSA-L

Smiles

[Ca++].CCCCCCCCCc1cc2c(cccc2)c(c1CCCCCCCCC)S(=O)(=O)[O-].CCCCCCCCCc1cc2c(cccc2)c(c1CCCCCCCCC)S(=O)(=O)[O-]

InChI

InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31)

Property Name	Value
Molecular Formula	C28H44O3S1
Molecular Weight	460.3
AlogP	8.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	54.37
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H44O3S1

Molecular Weight

460.3

AlogP

8.67

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

54.37

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	57855-77-3
NORMAN SUSDAT
PubChem	19787549
ChemSpider	14362739.0

Resources

Reference

CAS NUMBER

57855-77-3

NORMAN SUSDAT

PubChem

19787549

ChemSpider

14362739.0

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

NAPHTHALENESULFONIC ACID, DINONYL-, CALCIUM SALT

Structure

Physicochemical Descriptors

Cross References