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SMR004703418

SMR004703418

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Also known as: Cardiogreen, Wofaverdin, Fox green, Ic-green, Cardio-green, 3599-32-4

Molecular Formula

C₄₃H₄₇N₂NaO₆S₂

Molecular Weight

775.0 g/mol

InChI Key

MOFVSTNWEDAEEK-UHFFFAOYSA-M

A tricarbocyanine dye that is used diagnostically in liver function tests and to determine blood volume and cardiac output.

1 2D Structure

SMR004703418

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

2.1.2 InChI

InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1

2.1.3 InChI Key

MOFVSTNWEDAEEK-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]

2.1.5 Isomeric SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])/C=C/C=C/C=C/C=C\4/C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Cardio Green

2. Cardio-green

3. Cardiogreen

4. Green, Indocyanine

5. Ujoveridin

6. Vofaverdin

7. Vophaverdin

8. Wofaverdin

2.2.2 Depositor-Supplied Synonyms

1. Cardiogreen

2. Wofaverdin

3. Fox Green

4. Ic-green

5. Cardio-green

6. 3599-32-4

7. Foxgreen

8. Chebi:31696

9. Spy Agent Green

10. Ujoviridin

11. Mls001336048

12. Hwd Indocyanine Green

13. Smr000875329

14. Ix6j1063hv

15. Unii-ix6j1063hv

16. Ujovirdin

17. Indocyanine Green [usp:jan]

18. Verde Indocianina

19. Hsdb 3413

20. Vert D'indocyanine

21. 1h-benz(e)indolium, 2-(7-(1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2h-benz(e)indol-2-ylidene)-1,3,5-heptatrienyl)-1,1-dimethyl-3-(4-sulfobutyl)-, Inner Salt, Sodium Salt

22. 2-(7-(1,1-dimethyl-3-(4-sulfobutyl)benz(e)indolin-2-ylidene)-1,3,5-heptatrienyl)-1,1-dimethyl-3-(4-sulfobutyl)-1h-benz(e)indolium Hydroxide, Inner Salt, Sodium Salt

23. Einecs 222-751-5

24. Verde De Indocianina

25. Ir 125

26. Nk 1611

27. Ic-green (tn)

28. Chembl1646

29. Schembl23630

30. Sucrose, Crude (cane Sugar)

31. Mls001336047

32. Mls006011677

33. Indocyanine Green (jan/usp)

34. Hms2231c04

35. 1h-benz(e)indolium, 2-(7-(1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2h-benz(e)indol-2-ylidene)-1,3,5-heptatrienyl)-1,1-dimethyl-3-(4-sulfobutyl)-, Hydroxide, Inner Salt, Sodium Salt

36. Akos000813771

37. 2-(7-(1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)benz(e)indolin-2-ylidene)-1,3,5-heptatrienyl)-1,1-dimethyl-3-(4-sulfobutyl)-1h-benz(e)indoliumhydroxide Inner Sodium Salt

38. Anhydro-3,3,3',3'-tetramethyl-1,1'-bis(4-sulfobutyl)-4,5,4',5'-dibenzoindotricarbocyanine Hydroxide Inner Salt Sodium Salt

39. Natrium 4-(2-(7-(2,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-1h-benz(e)indol-2-yliden)-1,3,5-heptatrienyl)-1,1-dimethyl-1h-benz(e)indol-3-ol)butan-1-sulfonat

40. Smr004703418

41. S1924

42. D01342

43. 1h-benz(e)indolium, 2-(7-(1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2h-benz(e)indol-2-ylidene)-1,3,5-heptatrien-1-yl)-1,1-dimethyl-3-(4-sulfobutyl)-, Inner Salt, Sodium Salt (1:1)

44. Sodium 4-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1h-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3h-benzo[e]indol-3-yl)butane-1-sulfonate

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₄₇N₂NaO₆S₂
Molecular Weight	775.0 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	12
Exact Mass	774.27732385 g/mol
Monoisotopic Mass	774.27732385 g/mol
Topological Polar Surface Area	137 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1520
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Therapeutic Uses

Dyes

National Library of Medicine's Medical Subject Headings online file (MeSH, 1999)

TO DETERMINE CARDIAC OUTPUT, HEPATIC FUNCTION, & LIVER BLOOD FLOW. FOR HEPATIC FUNCTION STUDIES, CALCULATED AMT OF DIAGNOSTIC AGENT IS INJECTED INTO ARM VEIN. 20 MIN AFTER INJECTION, 6 ML OF VENOUS BLOOD IS WITHDRAWN FROM OPPOSITE ARM. AFTER COAGULATION & CENTRIFUGATION, CLEAR SERUM IS READ IN PHOTOMETER @ 800-810 NM.

Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 1214

DYE RETENTION OF LESS THAN 4% IS FOUND IN HEALTHY SUBJECTS. ... FAILURE TO REMOVE DYE, AS INDICATED BY SERUM LEVELS IN EXCESS OF 4%, IS INDICATIVE OF IMPAIRED HEPATIC FUNCTION.

Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 1214

USUAL, IV, BLOOD VOL DETERMINATION, 5 MG IN 1 ML; HEPATIC FUNCTION DETERMINATION, 0-5 MG/KG.

Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 1214

DYE IS STABLE IN PLASMA & WHOLE BLOOD PERMITTING LATER ANALYSIS. USERS VARY BOTH CONCN & DOSAGE. IN MAN TOTAL DOSAGE HAS NORMALLY BEEN BELOW 2 MG/KG.

Rossoff, I.S. Handbook of Veterinary Drugs. New York: Springer Publishing Company, 1974., p. 275

4.2 Drug Warning

...CONTAINS SMALL AMT OF /5%/ SODIUM IODIDE; THUS, IT SHOULD BE USED WITH CAUTION IN PT ALLERGIC TO IODIDES & RADIOACTIVE IODINE UPTAKE STUDIES SHOULD NOT BE PERFORMED FOR AT LEAST 1 WK FOLLOWING ITS USE. SINCE PROBENECID HAS BEEN SHOWN IN DOGS TO AFFECT HEPATIC UPTAKE, THIS POSSIBILITY SHOULD BE KEPT IN MIND.

Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 1214

SAFE USE OF THIS DRUG IN PREGNANCY HAS NOT BEEN ESTABLISHED.

Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 1214

USE FRESH SOLN ONLY AS RECOMMENDED.

Rossoff, I.S. Handbook of Veterinary Drugs. New York: Springer Publishing Company, 1974., p. 275

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Coloring Agents

Chemicals and substances that impart color including soluble dyes and insoluble pigments. They are used in INKS; PAINTS; and as INDICATORS AND REAGENTS. (See all compounds classified as Coloring Agents.)

5.2 ATC Code

V - Various

V04 - Diagnostic agents

V04C - Other diagnostic agents

V04CX - Other diagnostic agents

V04CX01 - Indocyanine green

5.3 Absorption, Distribution and Excretion

FOLLOWING IV INJECTION, INDOCYANINE GREEN IS RAPIDLY BOUND TO PLASMA PROTEIN, QUICKLY REMOVED FROM CIRCULATION BY LIVER, & EXCRETED IN BILE IN UNCONJUGATED FORM.

Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 1214

WITH INDOCYANINE GREEN, IT HAS BEEN SHOWN THAT RAT HAS HIGHER MAX BILIARY EXCRETION RATE (0.065 MG/KG/MIN) THAN DOES RABBIT (0.05 MG/KG/MIN) OR DOG (0.027 MG/KG/MIN).

LaDu, B.N., H.G. Mandel, and E.L. Way. Fundamentals of Drug Metabolism and Disposition. Baltimore: Williams and Wilkins, 1971., p. 139

T/2 INCR WITH INCR DOSAGE. ... CONSIDERABLE DIFFERENCE HAS BEEN NOTED BETWEEN NORMAL MONGRELS & PUREBRED BEAGLES IN CLEARANCE TIMES.

Rossoff, I.S. Handbook of Veterinary Drugs. New York: Springer Publishing Company, 1974., p. 275

APPARENT HEPATIC EXTRACTION OF INDOCYANINE GREEN IN RATS WAS SURPRISINGLY LOW @ DOSES ABOVE 1 MG/KG. CHANGES IN HEPATIC BLOOD FLOW WOULD NOT ALTER CLEARANCE.

PMID:512932 IGA T, KLAASSEN CD; J PHARMACOL EXP THER 211 (3): 690 (1979)

For more Absorption, Distribution and Excretion (Complete) data for INDOCYANINE GREEN (10 total), please visit the HSDB record page.

5.4 Metabolism/Metabolites

...INDOCYANINE GREEN...APPEARS IN BILE UNCHANGED

Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 436