(2S,3S,4S,5R)-6-benzo[a]pyren-1-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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![(2S,3S,4S,5R)-6-benzo[a]pyren-1-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/fad32eca3a564369b55c9626e7f292ea.png "(2S,3S,4S,5R)-6-benzo[a]pyren-1-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid")
(2S,3S,4S,5R)-6-benzo[a]pyren-1-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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CAS No:
60262-82-0
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Formula:
C26H20O7
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Chemical Name:
(2S,3S,4S,5R)-6-benzo[a]pyren-1-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms:
Benzo(a)pyrene-1-glucuronide;60262-82-0;CCRIS 4080;BENZO[A]PYRENE-1-GLUCURONIDE;Benzo(a)pyrenyl-1-glucuronide;DTXSID90975672;Benzo[pqr]tetraphen-1-yl hexopyranosiduronic acid
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CAS No:
(2S,3S,4S,5R)-6-benzo[a]pyren-1-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid Basic Attributes
444.4 g/mol
444.12090297 g/mol
Computed Properties
Molecular Weight:444.4
XLogP3:4.4
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:3
Exact Mass:444.12090297
Monoisotopic Mass:444.12090297
Topological Polar Surface Area:116
Heavy Atom Count:33
Complexity:744
Defined Atom Stereocenter Count:4
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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