General Information of the Compound
| Compound ID |
CP0085428
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| Compound Name |
(B(a)P)
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| Structure |
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| Formula |
C20H12
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| Molecular Weight |
252.316
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| Canonical SMILES |
c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
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| InChI |
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
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| InChIKey |
FMMWHPNWAFZXNH-UHFFFAOYSA-N
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| CAS |
6699-27-0
34505-58-3
50-32-8
42299-33-2
819804-28-9
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00820, Acetylcholinesterase
Protein ID: PT00918, Amine oxidase [flavin-containing] A
Protein ID: PT02265, Aryl hydrocarbon receptor
Protein ID: PT01002, Cytochrome P450 1A2
Protein ID: PT06109, Geminin