O-(4-HYDROXY-3-IODOPHENYL)-3-IODO-L-TYROSINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3L9U2Z4602
EPA CompTox DTXSID80196697

Structure

InChI Key CPCJBZABTUOGNM-LBPRGKRZSA-N
Smiles O=C(O)C(N)CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1
InChI
InChI=1/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13I2NO4
Molecular Weight 524.89
AlogP 3.35
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 92.78
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 4604-41-5
NORMAN SUSDAT
FDA SRS 3L9U2Z4602
CONTENTS