[Go]
PubMed | Entrez | Structure | PubChem | Help
PubChem » Compound Summary
 


trimesic acid - Compound Summary (CID 11138)

RN given refers to parent cpd


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature


Literature

Literature Keyword Mining Tool



BioActivity Results:
Tested in BioAssays: All: 7   Inactive: 7
BioActivity Summary: This Compound   with Similar Compounds

AID: 1201 Source: EPA DSSTox
DSSTox (DBPCAN) EPA Water Disinfection By-Products with Carcinogenicity Estimates

AID: 175 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the mlh1 rad18 strain

AID: 167 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the bub3 strain

AID: 165 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the cln2 rad14 strain

more ...

Depositor-Supplied Synonyms: (Total: 22)
Display: Next 10 | All | Sort:
Trimesic acid
Trimesinic acid
Trimesitinic acid
5-Carboxyisophthalic acid
1,3,5-Tricarboxybenzene
1,3,5-BENZENETRICARBOXYLIC ACID
Ambap1488
benzene-1,3,5-tricarboxylic acid
NCIOpen2_009462
482749_ALDRICH


Properties Computed from Structure:
Molecular Weight210.14034 [g/mol]
Molecular FormulaC9H6O6
XLogP3-AA0.5
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count3
Exact Mass210.016438
MonoIsotopic Mass210.016438
Topological Polar Surface Area112
Heavy Atom Count15
Formal Charge0
Complexity237
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: benzene-1,3,5-tricarboxylic acid
Canonical SMILES: C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O
InChI: InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,
11)(H,12,13)(H,14,15)
InChIKey: QMKYBPDZANOJGF-UHFFFAOYSA-N


Compound Information:
CID 11138   
Create Date: 2004-09-16


Similar Compounds: 450 Links
Similar Conformers: 661 Links    View Conformers


Substance Information:
Substances:
    All: 70 Links
    Same structure: 24 Links
    Mixture: 46 Links

Category: [for same structure substances]
Biological Properties: 6 Links
   ChEBI ( 1 )
SID 26697096 - External ID: CHEBI:46032
   ChemBank ( 1 )
SID 11456889 - External ID: NCIOpen2_009462
   DiscoveryGate ( 1 )
SID 8158120 - External ID: 11138
   DTP/NCI ( 1 )
SID 70398 - External ID: 3998
   LeadScope ( 1 )
SID 50077789 - External ID: LS-195254
   NIAID ( 1 )
SID 607588 - External ID: 018148

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56273801 - External ID: 3825

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15220195 - External ID: 00059961

Physical Properties: 6 Links
   ChemExper Chemical Directory ( 1 )
SID 3132064 - External ID: Ho|F@@SSmtfyVV{iZ@HfX@@
   ChemSynthesis ( 1 )
SID 56273801 - External ID: 3825
   MP Biomedicals ( 1 )
SID 51072470 - External ID: 213465
   NIST ( 1 )
SID 10444030 - External ID: 1994522196
   NIST Chemistry WebBook ( 1 )
SID 10526984 - External ID: 1994522196
   NMRShiftDB ( 1 )
SID 587875 - External ID: 10008692

Substance Vendors: 10 Links
   Ambinter ( 1 )
SID 49601758 - External ID: Ambap1488
   ChemExper Chemical Directory ( 1 )
SID 3132064 - External ID: Ho|F@@SSmtfyVV{iZ@HfX@@
   ChemSpider ( 4 )
SID 29279469 - External ID: 10665
SID 35240566 - External ID: 13848898
SID 35241349 - External ID: 13849717
SID 36532261 - External ID: 13865484
   ChemSynthesis ( 1 )
SID 56273801 - External ID: 3825
   MP Biomedicals ( 1 )
SID 51072470 - External ID: 213465
   Sigma-Aldrich ( 2 )
SID 24871843 - External ID: 482749_ALDRICH
SID 24889614 - External ID: 92130_FLUKA

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 5410128 - External ID: 3969199

Toxicology: 2 Links
   ChemIDplus ( 1 )
SID 154435 - External ID: 000554950
   EPA DSSTox ( 1 )
SID 48414680 - External ID: 21488
     

2D

3D
Compound ID11138
Molecular Weight210.14034 [g/mol]
Molecular FormulaC9H6O6
XLogP3-AA0.5
H-Bond Donor3
H-Bond Acceptor6


 Write to Helpdesk | Disclaimer | Privacy statement | Accessibility