EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Industrial Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90243984

Keyword(s):

Food Contact Chemicals ; Industrial Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90243984


InChI Key	JMCKNCBUBGMWAY-UHFFFAOYSA-N
Smiles	OC=1C(=CC(OC=2N=C(N=C(N2)SCCCCCCCC)OC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)=CC1C(C)(C)C)C(C)(C)C
InChI	InChI=1/C39H59N3O4S/c1-14-15-16-17-18-19-20-47-35-41-33(45-25-21-27(36(2,3)4)31(43)28(22-25)37(5,6)7)40-34(42-35)46-26-23-29(38(8,9)10)32(44)30(24-26)39(11,12)13/h21-24,43-44H,14-20H2,1-13H3

InChI Key

JMCKNCBUBGMWAY-UHFFFAOYSA-N

Smiles

OC=1C(=CC(OC=2N=C(N=C(N2)SCCCCCCCC)OC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)=CC1C(C)(C)C)C(C)(C)C

InChI

InChI=1/C39H59N3O4S/c1-14-15-16-17-18-19-20-47-35-41-33(45-25-21-27(36(2,3)4)31(43)28(22-25)37(5,6)7)40-34(42-35)46-26-23-29(38(8,9)10)32(44)30(24-26)39(11,12)13/h21-24,43-44H,14-20H2,1-13H3

Property Name	Value
Molecular Formula	C39H59N3O4S
Molecular Weight	665.42
AlogP	11.51
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	97.59
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C39H59N3O4S

Molecular Weight

665.42

AlogP

11.51

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

97.59

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	992-55-2
NORMAN SUSDAT
PubChem	70433

Resources

Reference

CAS NUMBER

992-55-2

NORMAN SUSDAT

PubChem

70433

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

4,4'-[[6-(OCTYLTHIO)-1,3,5-TRIAZINE-2,4-DIYL]BIS(OXY)]BIS[2,6-DI-TERT-BUTYLPHENOL]

Structure

Physicochemical Descriptors

Cross References