2-ANTHRACENECARBOXAMIDE, N,N'-(9,10-DIHYDRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS[1-AMINO-9,10-DIHYDRO-9,10-DIOXO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2071782

Structure

InChI Key CDUBTZSRLPGVRQ-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1C(=O)Nc1cccc2c1C(=O)c1c(c(NC(=O)c3ccc4C(=O)c5c(cccc5)C(=O)c4c3N)ccc1)C2=O
InChI
InChI=1S/C44H24N4O8/c45-35-27(17-15-25-33(35)39(51)21-9-3-1-7-19(21)37(25)49)43(55)47-29-13-5-11-23-31(29)41(53)24-12-6-14-30(32(24)42(23)54)48-44(56)28-18-16-26-34(36(28)46)40(52)22-10-4-2-8-20(22)38(26)50/h1-18H,45-46H2,(H,47,55)(H,48,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H24N4O8
Molecular Weight 736.16
AlogP 6.45
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 219.64
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 68845-15-8
NORMAN SUSDAT
PubChem 173089
ChemSpider 151139.0
CONTENTS