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1585-40-6 molecular structure
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benzene-1,2,3,4,5-pentacarboxylic acid

ChemBase ID: 112291
Molecular Formular: C11H6O10
Molecular Mass: 298.15934
Monoisotopic Mass: 297.99609639
SMILES and InChIs

SMILES:
OC(=O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
Canonical SMILES:
OC(=O)c1cc(C(=O)O)c(c(c1C(=O)O)C(=O)O)C(=O)O
InChI:
InChI=1S/C11H6O10/c12-7(13)2-1-3(8(14)15)5(10(18)19)6(11(20)21)4(2)9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKey:
QNSOHXTZPUMONC-UHFFFAOYSA-N

Cite this record

CBID:112291 http://www.chembase.cn/molecule-112291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene-1,2,3,4,5-pentacarboxylic acid
IUPAC Traditional name
benzenepentacarboxylic acid
Synonyms
PENTACARBOXY BENZENE
CAS Number
1585-40-6
PubChem SID
162097230
PubChem CID
15314

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05223353 external link Add to cart Please log in.
Data Source Data ID
PubChem 15314 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2547315  H Acceptors 10 
H Donor LogD (pH = 5.5) -8.188163 
LogD (pH = 7.4) -12.094152  Log P 0.26116034 
Molar Refractivity 62.339 cm3 Polarizability 22.668139 Å3
Polar Surface Area 186.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05223353 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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