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pyridine - Compound Summary (CID 1049)

RN given refers to parent cpd


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

HSDB - Peer-reviewed summary of toxicity and biomedical effects

NIOSH Pocket Guide - NIOSH Material Data Safety Sheets

NIOSH ICSC - NIOSH International Chemical Safety Cards

NJ-HSFS - New Jersey Material Data Safety Sheets

ATSDR PHSs - Toxicological profile: frequently asked questions

ATSDR ToxFAQs - Toxicological profile: frequently asked questions for consumers

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

EINECS - European Inventory of Existing Commercial Chemical Substances

GENETOX - Genetic toxicology information

Haz-Map - Occupational toxicology information

TOXLINE - Citations to the toxicological literature

ITER - Human health risk values

IRIS - EPA health risk and regulatory information

NTP DBS - Toxicological assay results


Literature

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BioActivity Results:
Tested in BioAssays: All: 103   Active: 5   Inactive: 94
BioActivity Summary:
This Compound   with Similar Compounds

AID: 1208 Source: EPA DSSTox
DSSTox (CPDBAS) Carcinogenic Potency Database Summary Rat Bioassay Results

AID: 1205 Source: EPA DSSTox
DSSTox (CPDBAS) Carcinogenic Potency Database Summary MultiCellCall Results

AID: 1199 Source: EPA DSSTox
DSSTox (CPDBAS) Carcinogenic Potency Database Summary Mouse Bioassay Results

AID: 1189 Source: EPA DSSTox
DSSTox (CPDBAS) Carcinogenic Potency Database Summary SingleCellCall Results

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Depositor-Supplied Synonyms: (Total: 75)
Display: Next 10 | All | Sort:


Properties Computed from Structure:
Molecular Weight79.0999 [g/mol]
Molecular FormulaC5H5N
XLogP30.7
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count0
Exact Mass79.042199
MonoIsotopic Mass79.042199
Topological Polar Surface Area12.9
Heavy Atom Count6
Formal Charge0
Complexity30.9
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: pyridine
Canonical SMILES: C1=CC=NC=C1
InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
InChIKey: JUJWROOIHBZHMG-UHFFFAOYSA-N


Compound Information:
CID 1049   
Create Date: 2004-09-16

Related Compounds:
Same, Connectivity: 15 Links

Similar Compounds: 1390 Links
Similar Conformers: 1643 Links    View Conformers


Substance Information:
Substances:
    All: 3749 Links
    Same structure: 178 Links
    Mixture: 3571 Links

Category: [for same structure substances]
Biological Properties: 11 Links
   ChEBI ( 1 )
SID 8143472 - External ID: CHEBI:16227
   ChemBank ( 6 )   
   DiscoveryGate ( 1 )
SID 8150944 - External ID: 1049
   DTP/NCI ( 2 )
SID 559106 - External ID: 141574
SID 476044 - External ID: 406123
   LeadScope ( 1 )
SID 49854242 - External ID: LS-13

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15119625 - External ID: 00056447

Metabolic Pathways: 2 Links
   BioCyc ( 1 )
SID 3118 - External ID: PYRIDINE-RING
   KEGG ( 1 )
SID 4009 - External ID: C00747

NIH Molecular Libraries: 1 Link
   NCGC ( 1 )
SID 17389599 - External ID: NCGC00091476-01

Physical Properties: 5 Links
   ChemExper Chemical Directory ( 1 )
SID 3134277 - External ID: sFx@@eJf`@@@
   NIST ( 1 )
SID 10361370 - External ID: 3510661735
   NIST Chemistry WebBook ( 2 )
SID 10503894 - External ID: 3833031667
SID 10500877 - External ID: 992994838
   NMRShiftDB ( 1 )
SID 589910 - External ID: 10017437

Protein 3D Structures: 2 Links
   MMDB ( 2 )
SID 839075 - External ID: 15705.71
SID 823100 - External ID: 21630.79

Substance Vendors: 148 Links
   Ambinter ( 1 )
SID 48583531 - External ID: ST5214494
   ChemExper Chemical Directory ( 1 )
SID 3134277 - External ID: sFx@@eJf`@@@
   ChemSpider ( 131 )   
   Sigma-Aldrich ( 13 )   
   Specs ( 1 )
SID 16957521 - External ID: AC-907/34116015
   ZINC ( 1 )
SID 1433868 - External ID: ZINC00895354

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 5059757 - External ID: 3969575
   ZINC ( 1 )
SID 1433868 - External ID: ZINC00895354

Toxicology: 8 Links
   ChemIDplus ( 1 )
SID 151201 - External ID: 000110861
   EPA DSSTox ( 7 )   

     

2D

3D

Compound ID1049
Molecular Weight79.0999 [g/mol]
Molecular FormulaC5H5N
XLogP30.7
H-Bond Donor0
H-Bond Acceptor1


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