UROPORPHYRIN I

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Keyword(s): Human Neurotoxin ; Human Metabolites
Molecule Category Free-form
UNII 7GCA4YUE1K
EPA CompTox DTXSID90896979

Structure

InChI Key DAFUFNRZWDWXJP-JRHDEHKPSA-N
Smiles OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=CC4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4N=C(C=C1/N2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O
InChI
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H38N4O16
Molecular Weight 830.23
AlogP 4.1
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 20.0
Polar Surface Area 355.76
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 607-14-7
NORMAN SUSDAT
FDA SRS 7GCA4YUE1K
CONTENTS