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methyl malonate - Compound Summary (CID 7943)

do not confuse with methylmalonate, i.e., malonic acid substituted with a methyl group on C2; structure


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

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: 62   Inactive: 62
BioActivity Summary: This Compound   with Similar Compounds

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

AID: 161 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the sgs1 mgt1 strain

more ...

Depositor-Supplied Synonyms: (Total: 20)
Display: Next 10 | All | Sort:
Dimethyl malonate
Methyl malonate
Dimethyl propanedioate
Propanedioic acid, dimethyl ester
Dimethyl 1,3-propanedioate
MALONIC ACID, DIMETHYL ESTER
CCRIS 8981
136441_ALDRICH
241040_ALDRICH
63380_FLUKA


Properties Computed from Structure:
Molecular Weight132.11462 [g/mol]
Molecular FormulaC5H8O4
XLogP30
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass132.042259
MonoIsotopic Mass132.042259
Topological Polar Surface Area52.6
Heavy Atom Count9
Formal Charge0
Complexity104
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: dimethyl propanedioate
Canonical SMILES: COC(=O)CC(=O)OC
InChI: InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3
InChIKey: BEPAFCGSDWSTEL-UHFFFAOYSA-N


Compound Information:
CID 7943   
Create Date: 2005-03-26


Similar Compounds: 33 Links
Similar Conformers: 366 Links    View Conformers


Substance Information:
Substances:
    All: 38 Links
    Same structure: 18 Links
    Mixture: 20 Links

Category: [for same structure substances]
Biological Properties: 5 Links
   ChemBank ( 1 )
SID 11410313 - External ID: NCI60_005924
   DiscoveryGate ( 1 )
SID 8155486 - External ID: 7943
   DTP/NCI ( 1 )
SID 489559 - External ID: 620046
   LeadScope ( 1 )
SID 49989827 - External ID: LS-88811
   NextBio ( 1 )
SID 50756544 - External ID: 7943

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15321379 - External ID: 00074141

Physical Properties: 4 Links
   ChemExper Chemical Directory ( 1 )
SID 3136033 - External ID: HiDB@@QnRY^vjZ@@
   NIST ( 1 )
SID 10380500 - External ID: 1823704454
   NIST Chemistry WebBook ( 1 )
SID 10503641 - External ID: 1823704454
   NMRShiftDB ( 1 )
SID 587882 - External ID: 10008698

Substance Vendors: 6 Links
   Ambinter ( 1 )
SID 49493216 - External ID: PB256787116
   ChemExper Chemical Directory ( 1 )
SID 3136033 - External ID: HiDB@@QnRY^vjZ@@
   Sigma-Aldrich ( 3 )
SID 24848281 - External ID: 136441_ALDRICH
SID 24854457 - External ID: 241040_ALDRICH
SID 24882580 - External ID: 63380_FLUKA
   ZINC ( 1 )
SID 12050731 - External ID: ZINC00388229

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 4844890 - External ID: 5168359
   ZINC ( 1 )
SID 12050731 - External ID: ZINC00388229

Toxicology: 2 Links
   ChemIDplus ( 1 )
SID 151054 - External ID: 000108598
   EPA DSSTox ( 1 )
SID 48419542 - External ID: 29146
     

2D

3D
Compound ID7943
Molecular Weight132.11462 [g/mol]
Molecular FormulaC5H8O4
XLogP30
H-Bond Donor0
H-Bond Acceptor4


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