EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70894812

Keyword(s):

Industrial Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70894812


InChI Key	FURXDDVXYNEWJD-UHFFFAOYSA-N
Smiles	CCCCCCCCSC1=NC(NC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=NC(NC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=N1
InChI	InChI=1S/C39H61N5O2S/c1-14-15-16-17-18-19-20-47-35-43-33(40-25-21-27(36(2,3)4)31(45)28(22-25)37(5,6)7)42-34(44-35)41-26-23-29(38(8,9)10)32(46)30(24-26)39(11,12)13/h21-24,45-46H,14-20H2,1-13H3,(H2,40,41,42,43,44)

InChI Key

FURXDDVXYNEWJD-UHFFFAOYSA-N

Smiles

CCCCCCCCSC1=NC(NC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=NC(NC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=N1

InChI

InChI=1S/C39H61N5O2S/c1-14-15-16-17-18-19-20-47-35-43-33(40-25-21-27(36(2,3)4)31(45)28(22-25)37(5,6)7)42-34(44-35)41-26-23-29(38(8,9)10)32(46)30(24-26)39(11,12)13/h21-24,45-46H,14-20H2,1-13H3,(H2,40,41,42,43,44)

Property Name	Value
Molecular Formula	C39H61N5O2S
Molecular Weight	663.45
AlogP	10.26
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	109.65
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C39H61N5O2S

Molecular Weight

663.45

AlogP

10.26

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

109.65

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	992-53-0
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

992-53-0

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

IRGANOX 858

Structure

Physicochemical Descriptors

Cross References