Standard Compound Records

Database Entry: cq_15028

2D-Structure

3D-Structure

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Basic Information

Name:PYROMELLITIC ACID
Synonyms:PYROMELLITIC ACID;benzene-1,2,4,5-tetracarboxylic acid
Molecular Weight:254.14984
Formula:C10H6O8
CAS:
Isomeric SMILES:c1c(c(cc(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O
Canonical SMILES:OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O
InChI:InChI=1/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
Experimental Water Solubility:
Predicted Water Solubility:0.65 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.80 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|PMA|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|pyromellitic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00781 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C417618,15,2133138.0N_AN_AN_A
2C418617,16,2253138.0N_AN_AN_A
3C315517,19,511130.5N_AN_AN_A
4C420619,16,2463138.0N_AN_AN_A
5C419615,20,2343138.0N_AN_AN_A
6C316518,20,621130.5N_AN_AN_A
7C424720,10,14107169.5N_AN_AN_A
8C423719,9,1387169.5N_AN_AN_A
9C421717,7,1177169.5N_AN_AN_A
10C422718,8,1297169.5N_AN_AN_A
11O73211111N_AN_AN_AN_A
12O11421,11211N_AN_AN_AN_A
13O83221511N_AN_AN_AN_A
14O12422,21611N_AN_AN_AN_A
15O103241711N_AN_AN_AN_A
16O14424,41811N_AN_AN_AN_A
17O93231311N_AN_AN_AN_A
18O13423,31411N_AN_AN_AN_A
19H5215N_AN_A9.42N_AN_AN_A
20H6216N_AN_A9.42N_AN_AN_A
21H1111N_AN_A12.8N_AN_AN_A
22H2112N_AN_A12.8N_AN_AN_A
23H4114N_AN_A12.8N_AN_AN_A
24H3113N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:254.006267169
C13N14 Mass data:264.039815547
C12N15 Mass data:254.006267169
C13N15 Mass data:264.039815547

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: