((5-(ACETYLAMINO)-4-((2-BROMO-4,6-DINITROPHENYL)AZO)-2-ETHOXYPHENYL)IMINO)DI-2,1-ETHANEDIYL BIS(CHLOROACETATE)


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KF2MBS3542
EPA CompTox	DTXSID50235123


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	KKRKAZCBHKJVEY-QVIHXGFCSA-N
Smiles	CCOc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)CCl)CCOC(=O)CCl
InChI	InChI=1S/C24H25BrCl2N6O10/c1-3-41-21-11-18(29-30-24-16(25)8-15(32(37)38)9-20(24)33(39)40)17(28-14(2)34)10-19(21)31(4-6-42-22(35)12-26)5-7-43-23(36)13-27/h8-11H,3-7,12-13H2,1-2H3,(H,28,34)/b30-29+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H25Br1Cl2N6O10
Molecular Weight	706.02
AlogP	6.06
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	208.66
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	43.0

Cross References

Resources	Reference
CAS NUMBER	85851-54-3
NORMAN SUSDAT
FDA SRS	KF2MBS3542
ChemSpider	35766565.0

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).