BPA

7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE

Created:	2001-06-18
Last modified:	2011-06-04

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1 entries where BPA is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	3
Bond Count	43
Aromatic Bond Count	19

2D diagram of BPA

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Chemical Component Summary
Name	7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE
Systematic Name (OpenEye OEToolkits)	(7S,8S,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
Formula	C₂₀ H₁₆ O₃
Molecular Weight	304.339
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O
SMILES	CACTVS	3.341	O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.5.0	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O
Canonical SMILES	CACTVS	3.341	O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@@H]([C@H]4O)O)O
InChI	InChI	1.03	InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19+,20+/m1/s1
InChIKey	InChI	1.03	GFANZDFKCCJYRF-UXPWSPDFSA-N

Related Resource References

Resource Name	Reference
PubChem	5326598

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