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Conoco C 650

Conoco C 650

Synopsis, Chemistry

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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

Conoco C 650

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 Formula	C₁₉H₃₁NaO₃S
Molecular Weight	362.5 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	13
Exact Mass	362.18916030 g/mol
Monoisotopic Mass	362.18916030 g/mol
Topological Polar Surface Area	65.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	371
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	2

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)