EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	067L3J47ID
EPA CompTox	DTXSID9020324

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

067L3J47ID

EPA CompTox

DTXSID9020324


InChI Key	BIRIBMFCDVVRKL-DBHLKOEUSA-L
Smiles	[Na+].[Na+].OCC1=C/C(=NNc2ccc(c3ccccc23)S(=O)(=O)[O-])/C(=O)/C(=N/Nc2ccc(c3ccccc23)S(=O)(=O)[O-])/C1=O
InChI	InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40)/b30-22+,31-25+

InChI Key

BIRIBMFCDVVRKL-DBHLKOEUSA-L

Smiles

[Na+].[Na+].OCC1=C/C(=NNc2ccc(c3ccccc23)S(=O)(=O)[O-])/C(=O)/C(=N/Nc2ccc(c3ccccc23)S(=O)(=O)[O-])/C1=O

InChI

InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40)/b30-22+,31-25+

Property Name	Value
Molecular Formula	C27H20N4O9S2
Molecular Weight	608.07
AlogP	1.43
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	211.89
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C27H20N4O9S2

Molecular Weight

608.07

AlogP

1.43

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

211.89

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	4553-89-3
NORMAN SUSDAT
FDA SRS	067L3J47ID
ChemSpider	17215011.0

Resources

Reference

CAS NUMBER

4553-89-3

NORMAN SUSDAT

FDA SRS

067L3J47ID

ChemSpider

17215011.0

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

CHOCOLATE BROWN HT

Structure

Physicochemical Descriptors

Cross References