Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide
Grundinformationen
- CAS
55097-80-8- Standard-SMILES
OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45- InChIKey
DQEPMTIXHXSFOR-UHFFFAOYSA-N- Summenformel
- C20H14O3
- Durchschnittliche Molmasse
- 302,3 g/mol
- Monoisotopische Masse
- 302,0942943
Überblick
Benzo[a]pyrene diol epoxide I is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.
Namen und Bezeichner
- Bevorzugter Name
- Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide
- IUPAC
- 4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
- Englischer Name
- 7,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxide
- Summenformel
- C20H14O3
- Molmasse
- 302.32
Namen und Synonyme
55097-80-87,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxideAnti BaPDEAnti-BaPDEBenzo(a)pyrene 7,8-dihydrodiol 9,10-epoxide5Z16Y5VG9Y7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene7,8,9,10-Tetrahydro-7,8-dihydroxybenzo(a)pyrene 9,10-epoxide7,8-BaP-9,10-Diol Epoxide7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxideBenzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-Benzo[a]pyrene-7,8-dihydrodiol 9,10-epoxide
Weitere Namen anzeigen
Benzopyrene Related Compound 107,8,9,10-Tetrahydro-7,8-dihydroxybenzo[a]pyrene 9,10-epoxideBenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-
BENZO(a)PYRENE-7,8-DIHYDRODIOL 9,10-EPOXIDE7,8-dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyreneRefChem:3887597,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diolBPDEBenzo(a)pyrene diol epoxideBenzo(a)pyrene diolepoxide IBenzopyrene Impurity 2
Datenbank-Bezeichner
- CAS
55097-80-8、58917-67-2- PubChem CID
- 41322
- DTXSID
DTXSID101356405- ChEMBL
CHEMBL1743211- ChEBI
CHEBI:30614- Nikkaji
- J282.916I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 53 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 507
Experimentelle und physikochemische Eigenschaften
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
Physikochemische Eigenschaften
- Siedepunkt
- 594.2 · 594.2±50.0 °C(Predicted)
- Dichte
- 1.569 · 1.569
- pka
- 13.5 · 13.50±0.40(Predicted)
- InChI
- InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H
- InChIKey
- DQEPMTIXHXSFOR-UHFFFAOYSA-N
- SMILES
- O1C2C3=C(C(O)C(O)C12)C=C1C=CC2=C4C1=C3C=CC4=CC=C2
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Gefahrenhinweise
Hazards SummarySee POLYCYCLIC AROMATIC HYDROCARBONS.
Chemie und Industrie
Pharmakologische Informationen
Metabolism/MetabolitesBenzo(a)pyrene diol epoxide is a known human metabolite of 7,8-Dihydrobenzo[a]pyrene-7,8-diol.
MeSH Pharmacological Classification
Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
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