EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80240806

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80240806


InChI Key	FYTHMKUCSALLCG-UHFFFAOYSA-N
Smiles	CC1(C)COCN1.CCCCCCCCCC1=C(CCCCCCCCC)C(=C(C2=CC=CC=C12)S(O)(=O)=O)S(O)(=O)=O
InChI	InChI=1S/C28H44O6S2.C5H11NO/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2;1-5(2)3-7-4-6-5/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34);6H,3-4H2,1-2H3

InChI Key

FYTHMKUCSALLCG-UHFFFAOYSA-N

Smiles

CC1(C)COCN1.CCCCCCCCCC1=C(CCCCCCCCC)C(=C(C2=CC=CC=C12)S(O)(=O)=O)S(O)(=O)=O

InChI

InChI=1S/C28H44O6S2.C5H11NO/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2;1-5(2)3-7-4-6-5/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34);6H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C33H55NO7S2
Molecular Weight	641.34
AlogP	8.26
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	18.0
Polar Surface Area	130.0
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C33H55NO7S2

Molecular Weight

641.34

AlogP

8.26

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

18.0

Polar Surface Area

130.0

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	94139-25-0
NORMAN SUSDAT
PubChem	44149022

Resources

Reference

CAS NUMBER

94139-25-0

NORMAN SUSDAT

PubChem

44149022

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

NAPHTHALENEDISULFONIC ACID, DINONYL-, COMPD. WITH 4,4-DIMETHYLOXAZOLIDINE (1:1)

Structure

Physicochemical Descriptors

Cross References