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


isoquinoline - Compound Summary (CID 8405)

RN given refers to parent cpd


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

GENETOX - Genetic toxicology information

TOXLINE - Citations to the toxicological literature


Literature

Literature Keyword Mining Tool



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: 35)
Display: Next 10 | All | Sort:
ISOQUINOLINE
2-Benzazine
Leucoline
2-Azanaphthalene
Benzo[c]pyridine
beta-Quinoline
.beta.-Quinoline
Benzopyridine
Isochinolin
Benzo(c)pyridine


Properties Computed from Structure:
Molecular Weight129.15858 [g/mol]
Molecular FormulaC9H7N
XLogP32.1
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count0
Exact Mass129.057849
MonoIsotopic Mass129.057849
Topological Polar Surface Area12.9
Heavy Atom Count10
Formal Charge0
Complexity111
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: isoquinoline
Canonical SMILES: C1=CC=C2C=NC=CC2=C1
InChI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChIKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N


Compound Information:
CID 8405   
Create Date: 2004-09-16

Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 631 Links
Similar Conformers: 7478 Links    View Conformers


Substance Information:
Substances:
    All: 243 Links
    Same structure: 54 Links
    Mixture: 189 Links

Category: [for same structure substances]
Biological Properties: 7 Links
   ChEBI ( 1 )
SID 8145015 - External ID: CHEBI:16092
   ChemBank ( 2 )
SID 47811064 - External ID: PK04_181276
SID 47440586 - External ID: RTE3_000001
   DiscoveryGate ( 1 )
SID 8155916 - External ID: 8405
   DTP/NCI ( 1 )
SID 69893 - External ID: 3395
   LeadScope ( 1 )
SID 49856747 - External ID: LS-2875
   NIAID ( 1 )
SID 610172 - External ID: 020732

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56288415 - External ID: 18439

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14747640 - External ID: 00070326

Metabolic Pathways: 1 Link
   KEGG ( 1 )
SID 8559 - External ID: C06323

Physical Properties: 6 Links
   ChemExper Chemical Directory ( 1 )
SID 3133596 - External ID: Hev@@@Re[TjFP@@@@@
   ChemSynthesis ( 1 )
SID 56288415 - External ID: 18439
   MP Biomedicals ( 1 )
SID 56369112 - External ID: 206087
   NIST ( 1 )
SID 10403881 - External ID: 3428210176
   NIST Chemistry WebBook ( 1 )
SID 10505339 - External ID: 3428210176
   NMRShiftDB ( 1 )
SID 589114 - External ID: 10016255

Protein 3D Structures: 1 Link
   SMID ( 1 )
SID 7888479 - External ID: ISQ

Substance Vendors: 38 Links
   ChemExper Chemical Directory ( 1 )
SID 3133596 - External ID: Hev@@@Re[TjFP@@@@@
   ChemSpider ( 31 )   
   ChemSynthesis ( 1 )
SID 56288415 - External ID: 18439
   MP Biomedicals ( 1 )
SID 56369112 - External ID: 206087
   Sigma-Aldrich ( 2 )
SID 24857022 - External ID: 282162_ALDRICH
SID 24896011 - External ID: I28208_ALDRICH
   Specs ( 1 )
SID 16957308 - External ID: AC-907/25014235
   ZINC ( 1 )
SID 1434210 - External ID: ZINC00896098

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 4919000 - External ID: 4687441
   ZINC ( 1 )
SID 1434210 - External ID: ZINC00896098

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 151554 - External ID: 000119653
     

2D

3D
Compound ID8405
Molecular Weight129.15858 [g/mol]
Molecular FormulaC9H7N
XLogP32.1
H-Bond Donor0
H-Bond Acceptor1


 Write to Helpdesk | Disclaimer | Privacy statement | Accessibility