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tridecane - Compound Summary (CID 12388)


Drug and Chemical Information: (Total:1)         

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EINECS - European Inventory of Existing Commercial Chemical Substances

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BioActivity Results:
Tested in BioAssays: All: 6   Inactive: 6
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: 23)
Display: Next 10 | All | Sort:
Tridecane
N-TRIDECANE
Tridekan
LIPID FRAGMENT
Alkanes, C12-14
TRIDECANE, N-
T57401_ALDRICH
HSDB 5727
442713_SUPELCO
91490_FLUKA


Properties Computed from Structure:
Molecular Weight184.36142 [g/mol]
Molecular FormulaC13H28
XLogP36.6
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count10
Exact Mass184.219101
MonoIsotopic Mass184.219101
Topological Polar Surface Area0
Heavy Atom Count13
Formal Charge0
Complexity66.1
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: tridecane
Canonical SMILES: CCCCCCCCCCCCC
InChI: InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
InChIKey: IIYFAKIEWZDVMP-UHFFFAOYSA-N


Compound Information:
CID 12388   
Create Date: 2004-09-16

Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 189 Links
Similar Conformers: 93 Links    View Conformers


Substance Information:
Substances:
    All: 86 Links
    Same structure: 46 Links
    Mixture: 40 Links

Category: [for same structure substances]
Biological Properties: 6 Links
   CambridgeSoft Corporation ( 1 )
SID 7995558 - External ID: 9775
   ChEBI ( 1 )
SID 14717771 - External ID: CHEBI:35998
   DiscoveryGate ( 1 )
SID 8159258 - External ID: 12388
   DTP/NCI ( 1 )
SID 111309 - External ID: 66205
   LeadScope ( 1 )
SID 50058062 - External ID: LS-157141
   LipidMAPS ( 1 )
SID 4266220 - External ID: LMFA11000001

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56285637 - External ID: 15661

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14748419 - External ID: 00140551

Metabolic Pathways: 1 Link
   KEGG ( 1 )
SID 854079 - External ID: C13834

Physical Properties: 6 Links
   ChemExper Chemical Directory ( 1 )
SID 3134736 - External ID: HkL@@DiUUUjjjj@@
   ChemSynthesis ( 1 )
SID 56285637 - External ID: 15661
   MP Biomedicals ( 1 )
SID 56371580 - External ID: 219153
   NIST ( 1 )
SID 10343812 - External ID: 3782304928
   NIST Chemistry WebBook ( 1 )
SID 10530991 - External ID: 3782304928
   NMRShiftDB ( 1 )
SID 840792 - External ID: 30000181

Protein 3D Structures: 4 Links
   MMDB ( 3 )
SID 836177 - External ID: 11337.12
SID 17404012 - External ID: 42220.35
SID 53777018 - External ID: 66770.16
   SMID ( 1 )
SID 7890869 - External ID: TRD

Substance Vendors: 26 Links
   ChemExper Chemical Directory ( 1 )
SID 3134736 - External ID: HkL@@DiUUUjjjj@@
   ChemSpider ( 19 )   
   ChemSynthesis ( 1 )
SID 56285637 - External ID: 15661
   MP Biomedicals ( 1 )
SID 56371580 - External ID: 219153
   R&D Chemicals ( 1 )
SID 29204632 - External ID: 7117
   Sigma-Aldrich ( 3 )
SID 24867979 - External ID: 442713_SUPELCO
SID 24889487 - External ID: 91490_FLUKA
SID 24900311 - External ID: T57401_ALDRICH

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 4729733 - External ID: 6529690

Toxicology: 3 Links
   ChemIDplus ( 1 )
SID 155709 - External ID: 000629505
   EPA DSSTox ( 2 )
SID 48417663 - External ID: 27267
SID 48419496 - External ID: 29100
     

2D

3D
Compound ID12388
Molecular Weight184.36142 [g/mol]
Molecular FormulaC13H28
XLogP36.6
H-Bond Donor0
H-Bond Acceptor0


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