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| Name |
6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt) |
EINECS | N/A |
| CAS No. | 68041-18-9 | Density | 1.527g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C21H13O4S•Na | Boiling Point | N/A |
| Molecular Weight | 384.39 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Questionable carcinogen with experimental neoplastigenic data. Mutagenic data reported. When heated to decomposition it emits toxic fumes of SOx and Na2O. See also ESTERS. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols |
|
| Synonyms |
N/A |
6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt) Chemical Properties
IUPAC Name: sodium benzo[a]pyren-6-ylmethyl sulfate
Empirical Formula: C21H13NaO4S
Molecular Weight: 384.3803g/mol
Structure of 6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt) (CAS NO.68041-18-9):
.bmp)
H-Bond Donor: 0
H-Bond Acceptor: 4
Rotatable Bond Count: 3
Exact Mass: 384.043224
MonoIsotopic Mass: 384.043224
Topological Polar Surface Area: 66.4
Heavy Atom Count: 27
Formal Charge: 0
Complexity: 633
Classification Code: Mutation data, Tumor data
Canonical SMILES: C1=CC=C2C(=C1)C3=C4C(=C2COS(=O)(=O)[O-])C=CC5=CC=CC(=C54)C=C3.[Na+]
InChI: InChI=1S/C21H14O4S.Na/c22-26(23,
24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14;/h1-11H,12H2,(H,22,23,24);/q;+1/p-1
InChIKey: PKUVMANQANSWIU-UHFFFAOYSA-M
6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt) Toxicity Data With Reference
| 1. | mmo-sat 1 nmol/plate | CBINA8 Chemico-Biological Interactions. 58 (1986),253. |
6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt) Safety Profile
Questionable carcinogen with experimental neoplastigenic data. Mutagenic data reported. When heated to decomposition it emits toxic fumes of SOx and Na2O. See also ESTERS.
6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt) Specification
6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt) , its cas register number is 68041-18-9. It also can be called 6-Sulfonoxymethylbenzo(a)pyrene ; CCRIS 2790 ; Benzo(a)pyrene-6-methanol, hydrogen sulfate, sodium salt ; Benzo(a)pyrene-6-methanol, sodium sulfate (ester) .
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