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    Conoco C 650

    PharmaCompass
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    2D Structure
    Also known as: 14356-40-2, Sodium;4-tridecylbenzenesulfonate, Sodium n-tridecylbenzenesulfonate, 4-tridecylbenzenesulfonic acid sodium salt, Cv34z63u2i, Benzenesulfonic acid, 4-tridecyl-, sodium salt
    Molecular Formula
    C19H31NaO3S
    Molecular Weight
    362.5  g/mol
    InChI Key
    DUXXGJTXFHUORE-UHFFFAOYSA-M
    FDA UNII
    CV34Z63U2I
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;4-tridecylbenzenesulfonate
    2.1.2 InChI
    InChI=1S/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)23(20,21)22;/h14-17H,2-13H2,1H3,(H,20,21,22);/q;+1/p-1
    2.1.3 InChI Key
    DUXXGJTXFHUORE-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    CV34Z63U2I
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 14356-40-2

    2. Sodium;4-tridecylbenzenesulfonate

    3. Sodium N-tridecylbenzenesulfonate

    4. 4-tridecylbenzenesulfonic Acid Sodium Salt

    5. Cv34z63u2i

    6. Benzenesulfonic Acid, 4-tridecyl-, Sodium Salt

    7. Sodium Tridecylbenzenesulphonate

    8. Conoco C 650

    9. Sodium Tridecylbenzene Sulfonate

    10. Unii-cv34z63u2i

    11. Hsdb 775

    12. Einecs 247-536-3

    13. Tridecylbenzene Sulfonic Acid Sodium Salt

    14. Tridecylbenzenesulfonic Acid, Sodium Salt

    15. Unii-dtk0t310j6

    16. Dtk0t310j6

    17. Schembl3853262

    18. Benzenesulfonic Acid, Tridecyl-, Sodium Salt (1:1)

    19. Benzenesulfonic Acid, P-tridecyl-, Sodium Salt

    20. Q27275831

    21. Benzenesulfonic Acid, 4-tridecyl-, Sodium Salt (1:1)

    2.4 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 362.5 g/mol
    Molecular Formula C19H31NaO3S
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count13
    Exact Mass362.18916030 g/mol
    Monoisotopic Mass362.18916030 g/mol
    Topological Polar Surface Area65.6 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity371
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Minimum/Potential Fatal Human Dose

    3. 3= MODERATELY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 0.5-5 G/KG; BETWEEN 1 OUNCE & 1 PINT (OR 1 LB) FOR 70 KG PERSON (150 LB). /ALKYL ARYL SODIUM SULFONATES/

    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-177

    5 Pharmacology and Biochemistry
    5.1 Absorption, Distribution and Excretion

    UPTAKE OF LINEAR ALKYLBENZENESULFONATE (LAS) IN DAPHNIA PROMELAS & FATHEAD MINNOWS WAS FUNCTION OF CHAIN LENGTH & EXPOSURE CONCN. IN WHOLE ORGANISM, DRY WT BIOCONCN FACTORS (BCF) WERE 500-4000 FOR DAPHNIDS & 200-2000 FOR FATHEAD MINNOWS.

    COMOTTO RM ET AL; ASTM SPEC TECH PUBL (ISS STP 667) AQUAT TOXICOL: 232 (1979)

    IN FATHEAD MINNOW TISSUES, GREATEST AMT OF (14)C FROM (14)C-LAS WAS DETECTED IN GALL BLADDER (BIOCONCN FACTORS (BCF) RANGING FROM 20000-70000) WHILE LEAST AMT OF (14)C WAS DETECTED IN MUSCLE (BCF REMAINING IN RANGE OF 100-400).

    COMOTTO RM ET AL; ASTM SPEC TECH PUBL (ISS STP 667) AQUAT TOXICOL: 232 (1979)

    IN DEPURATION STUDIES, MORE THAN 85% OF LINEAR ALKYLBENZENESULFONATE (LAS) WAS CLEARED FROM ALL TISSUES WITHIN 3-4 DAYS, APPROX 100% WITHIN 10 DAYS. RESULTS SUGGESTED THAT FATHEAD MINNOWS METABOLIZED LAS BUT DAPHNIDS DID NOT.

    COMOTTO RM ET AL; ASTM SPEC TECH PUBL (ISS STP 667) AQUAT TOXICOL: 232 (1979)

    SUBSTANTIAL PROPORTIONS OF (14)C CONTENT IN TISSUES OF FATHEADS EXPOSED TO (14)C-LAS WERE NOT PRESENT AS LINEAR BENZENESULFONATE (LAS), BUT PRESUMABLY AS METABOLITES (30-50%) IN MUSCLE TISSUES & APPROX 97% IN GALL BLADDER.

    COMOTTO RM ET AL; ASTM SPEC TECH PUBL (ISS STP 667) AQUAT TOXICOL: 232 (1979)