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    CAS-90-00-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 90-00-6, O-ethylphenol, Phlorol, Phenol, 2-ethyl-, Phenol, o-ethyl-, Ethylphenol
    Molecular Formula
    C8H10O
    Molecular Weight
    122.16  g/mol
    InChI Key
    IXQGCWUGDFDQMF-UHFFFAOYSA-N
    FDA UNII
    355O0P4JU7
    2-ethylphenol is a natural product found in Cichorium endivia, Saussurea involucrata, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-ethylphenol
    2.1.2 InChI
    InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
    2.1.3 InChI Key
    IXQGCWUGDFDQMF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC1=CC=CC=C1O
    2.2 Other Identifiers
    2.2.1 UNII
    355O0P4JU7
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 90-00-6

    2. O-ethylphenol

    3. Phlorol

    4. Phenol, 2-ethyl-

    5. Phenol, O-ethyl-

    6. Ethylphenol

    7. 1-ethyl-2-hydroxybenzene

    8. 1-hydroxy-2-ethylbenzene

    9. Phenol, Ethyl-

    10. O-ethyl Phenol

    11. 2-ethyl-phenol

    12. 25429-37-2

    13. Nsc 10112

    14. O-hydroxyethylbenzene

    15. Mfcd00002249

    16. Chebi:34275

    17. 355o0p4ju7

    18. Nsc-10112

    19. Dsstox_cid_2479

    20. Florol [czech]

    21. Dsstox_rid_76599

    22. Dsstox_gsid_22479

    23. Ortho-ethylphenol

    24. Cas-90-00-6

    25. Benzene, 1-ethyl-2-hydroxy-

    26. Ccris 6038

    27. Hsdb 5267

    28. Einecs 201-958-4

    29. Brn 1099397

    30. Unii-c27y543kva

    31. Unii-355o0p4ju7

    32. 2-ethyl Phenol

    33. 2-ethylphenol, 99%

    34. 2-ethylphenol [mi]

    35. Schembl51108

    36. 4-06-00-03011 (beilstein Handbook Reference)

    37. Bidd:er0661

    38. C27y543kva

    39. Chembl321029

    40. Sgcut00114

    41. Dtxsid1022479

    42. Nsc10112

    43. Str06133

    44. To_000008

    45. Zinc1706027

    46. Tox21_202327

    47. Tox21_302885

    48. Akos000119353

    49. Ncgc00091780-01

    50. Ncgc00091780-02

    51. Ncgc00256439-01

    52. Ncgc00259876-01

    53. 2-ethylphenol 100 Microg/ml In Methanol

    54. Sy012952

    55. 2-ethylphenol 1000 Microg/ml In Methanol

    56. Db-021047

    57. Metacresol Impurity E [ep Impurity]

    58. Cs-0152504

    59. E0160

    60. Ft-0612290

    61. 2-ethylphenol, Pestanal(r), Analytical Standard

    62. J-509333

    63. Q27115959

    64. Z1262253000

    65. Jz1

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 122.16 g/mol
    Molecular Formula C8H10O
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass122.073164938 g/mol
    Monoisotopic Mass122.073164938 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity80.6
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    ANALYSES OF BLOOD & URINE OF 4 FEMALES OCCUPATIONALLY EXPOSED TO MIXT OF XYLENES & ETHYLBENZENE IN A HISTOLOGY LAB. APPROX 1.1-1.4% OF RETAINED ETHYLBENZENE WAS METABOLIZED TO 2-ETHYLPHENOL.

    PMID:437902 ANGERER J, LEHNERT G; INT ARCH OCCUP ENVIRON HEALTH 43 (2): 145 (1979)

    3 LAB TECHNICIANS EXPOSED TO ETHYLBENZENE 42 PPM & 1 EXPOSED TO 34 PPM HAD AVG STEADY STATE BLOOD LEVELS OF 0.72 + OR - 0.11 MG/L. AMT DECR. METABOLITES IDENTIFIED INCL 2-ETHYLPHENOL.

    HAGEMANN J, ANGERER J; KREBSGEFAEHRDUNG ARBEISPLATZ/ARBEITSMED KOLLOQ, BER JAHRESTAG DTSCH GES ARBEITSMED, 19TH; 421 (1979)