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DSSTox_CID_29656

DSSTox_CID_29656

Synopsis, Chemistry

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Also known as: 84-15-1, 1,2-diphenylbenzene, 1,1':2',1''-terphenyl, 1,1'-biphenyl, 2-phenyl-, 1,1:2,1-terphenyl, W5675r7kvw

Molecular Formula

C₁₈H₁₄

Molecular Weight

230.3 g/mol

InChI Key

OIAQMFOKAXHPNH-UHFFFAOYSA-N

FDA UNII

W5675R7KVW

1 2D Structure

DSSTox_CID_29656

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2-diphenylbenzene

2.1.2 InChI

InChI=1S/C18H14/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16/h1-14H

2.1.3 InChI Key

OIAQMFOKAXHPNH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

W5675R7KVW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 84-15-1

2. 1,2-diphenylbenzene

3. 1,1':2',1''-terphenyl

4. 1,1'-biphenyl, 2-phenyl-

5. 1,1:2,1-terphenyl

6. W5675r7kvw

7. Nsc-6809

8. Ortho-terphenyl

9. Polychlorinated Terphenyls

10. 2-phenylbiphenyl

11. Ccris 1655

12. Hsdb 2538

13. Nsc 6809

14. Einecs 201-517-6

15. Unii-w5675r7kvw

16. Ai3-01402

17. O-terphenyl, 99%

18. Terphenyl, O-

19. Dsstox_cid_29656

20. Dsstox_gsid_49697

21. M-anisidinehydrochloride

22. Chembl3560258

23. Dtxsid1049697

24. O-terphenyl, Analytical Standard

25. Oiaqmfokaxhpnh-uhfffaoysa-

26. Nsc6809

27. Amy18098

28. Zinc1867000

29. Tox21_303755

30. Mfcd00003055

31. Akos015902489

32. Cs-w010374

33. Cas-84-15-1

34. Ncgc00357055-01

35. 61788-33-8

36. As-17246

37. Db-076000

38. Ft-0606432

39. T0019

40. D92285

41. O-terphenyl 10000 Microg/ml In Dichloromethane

42. W-109195

43. Q20965201

44. O-terphenyl Solution, Certified Reference Material, 2000 Mug/ml In Acetone

45. O-terphenyl Solution, Certified Reference Material, 10000 Mug/ml In Dichloromethane

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₄
Molecular Weight	230.3 g/mol
XLogP3	6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Exact Mass	230.109550447 g/mol
Monoisotopic Mass	230.109550447 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	206
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Minimum/Potential Fatal Human Dose

2 TO 3. 2= SLIGHTLY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 5-15 G/KG, BETWEEN 1 PINT & 1 QT FOR 70 KG PERSON (150 LB). 3= MODERATELY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 0.5-5 G/KG, BETWEEN 1 OZ & 1 PINT (OR 1 LB) FOR 70 KG PERSON (150). /TERPHENYL/

Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-105

5 Pharmacology and Biochemistry

5.1 Absorption, Distribution and Excretion

AN INTRAGASTRIC DOSE OF (14)C LABELED O-TERPHENYL WAS RAPIDLY ABSORBED, DISTRIBUTED, AND ALMOST COMPLETELY EXCRETED WITHIN 48 HR, IN THE RAT MAINLY THROUGH THE BILE AND IN THE RABBIT MAINLY THROUGH URINARY EXCRETION. TEMPORARY ACCUM IN THE LIVER PEAKED AT 4.5 HR IN THE MOUSE AND WAS COMPLETELY CLEARED IN 1 WK.

Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 3332

RADIOACTIVITY FROM (14)C-LABELED O-TERPHENYL (80 MG/KG, INTRAGASTRICALLY) WAS ALMOST COMPLETELY EXCRETED WITHIN 48 HR PRIMARILY VIA BILIARY ROUTE IN RATS & URINARY TRACT IN RABBITS. DURING 1ST 24 HR, RATS EXCRETED 60% & RABBITS 72% OF ADMIN DOSE.

PMID:5099167 SCOPPA P, GERBAULET K; BOLL SOC ITAL BIOL SPER 47 (7): 194 (1971)

5.2 Metabolism/Metabolites

MAJOR METABOLITES OF O- & M-TERPHENYL ARE GLUCOSIDURONIC ACIDS & FREE PHENOLS.

Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-105

(14)C-LABELED O-TERPHENYL 80 MG/KG, ADMIN INTRAGASTRICALLY TO RATS, ABOUT 10% OF RADIOACTIVITY IN FECES DURING 1ST 24 HR WAS FOUND IN NON-METABOLIZED O-TERPHENYL, ABOUT 86% IN FREE PHENOLS, REMAINING 4% IN NON-HYDROLYZED, CONJUGATED POLAR METABOLITES.

PMID:5099167 SCOPPA P, GERBAULET K; BOLL SOC ITAL BIOL SPER 47 (7): 194 (1971)

(14)C-LABELED O-TERPHENYL 80 MG/KG ADMIN INTRAGASTRICALLY TO RABBITS, 12% OF RADIOACTIVITY IN URINE DURING 1ST 24 HR WAS FOUND IN NON-METABOLIZED O-TERPHENYL, 79% WAS FOUND IN FREE PHENOLS, & REMAINING 9% IN CONJUGATED POLAR METABOLITES.

PMID:5099167 SCOPPA P, GERBAULET K; BOLL SOC ITAL BIOL SPER 47 (7): 194 (1971)

Depending on the extent to which these compounds are absorbed, the various terphenyls were metabolized to glucuronic acid conjugates and phenol and excreted in the urine of treated rabbits. Following a single 1 gram oral dose of o-, m-, or p-terphenyl, 60% of the o-, 38% of the m-, and a trace of p-terphenyl were detected as their respective glucuronides in the urine. Zero, 15%, and 30% of the o-, m-, and p-terphenyls, respectively, were isolated unchanged in feces.

American Conference of Governmental Industrial Hygienists, Inc. Documentation of the Threshold Limit Values and Biological Exposure Indices. 6th ed. Volumes I, II, III. Cincinnati, OH: ACGIH, 1991., p. 1500