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


isoeugenol - Compound Summary (CID 853433)

RN given refers to cpd without isomeric designation


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

NTP DBS - Toxicological assay results


Literature

Literature Keyword Mining Tool



BioActivity Results:
Tested in BioAssays: All: 105   Inactive: 104
BioActivity Summary: This Compound   with Similar Compounds

AID: 1487 Source: NCGC
qHTS Assay for Modulators of Lamin A Splicing

AID: 1479 Source: NCGC
Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2

AID: 1477 Source: NCGC
qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia

AID: 1469 Source: NCGC
qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2

more ...

Depositor-Supplied Synonyms: (Total: 68)
Display: Next 10 | All | Sort:
Isoeugenol
trans-Isoeugenol
4-Propenylguaiacol
(E)-Isoeugenol
Isoeugenol (I)
Propenylguaiacol
Isoeugenol E
Isoeugenol Z
Isoeugenol trans-form
trans-p-Propenylquaiacol


Properties Computed from Structure:
Molecular Weight164.20108 [g/mol]
Molecular FormulaC10H12O2
XLogP32.6
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count2
Tautomer Count3
Exact Mass164.08373
MonoIsotopic Mass164.08373
Topological Polar Surface Area29.5
Heavy Atom Count12
Formal Charge0
Complexity154
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-methoxy-4-[(E)-prop-1-enyl]phenol
Canonical SMILES: CC=CC1=CC(=C(C=C1)O)OC
Isomeric SMILES: C/C=C/C1=CC(=C(C=C1)O)OC
InChI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N


Compound Information:
CID 853433   
Create Date: 2004-09-16

Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 822 Links
Similar Conformers: 417 Links    View Conformers


Substance Information:
Substances:
    All: 45 Links
    Same structure: 32 Links
    Mixture: 13 Links

Category: [for same structure substances]
Biological Properties: 9 Links
   CambridgeSoft Corporation ( 1 )
SID 7990415 - External ID: 5145
   ChEBI ( 2 )
SID 8143846 - External ID: CHEBI:18224
SID 53801262 - External ID: CHEBI:50545
   Comparative Toxicogenomics Database ( 1 )
SID 53790526 - External ID: C036643
   DiscoveryGate ( 1 )
SID 8250146 - External ID: 853433
   DTP/NCI ( 2 )
SID 125974 - External ID: 209522
SID 72729 - External ID: 6769
   LeadScope ( 2 )
SID 50005795 - External ID: LS-104801
SID 49856129 - External ID: LS-2028

Chemical Reactions: 1 Link
   Comparative Toxicogenomics Database ( 1 )
SID 53790526 - External ID: C036643

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15141017 - External ID: 00366824

Metabolic Pathways: 2 Links
   Comparative Toxicogenomics Database ( 1 )
SID 53790526 - External ID: C036643
   KEGG ( 1 )
SID 12652 - External ID: C10469

NIH Molecular Libraries: 2 Links
   NCGC ( 2 )
SID 17389509 - External ID: NCGC00091470-01
SID 26753017 - External ID: NCGC00091470-02

NIH Substance Repository: 1 Link
   MLSMR ( 1 )
SID 49731943 - External ID: MLS001065576

Physical Properties: 6 Links
   NIST ( 3 )
SID 10428122 - External ID: 3361092566
SID 10494303 - External ID: 3592326126
SID 10428350 - External ID: 4222204007
   NIST Chemistry WebBook ( 3 )
SID 10545214 - External ID: 3361092566
SID 10528717 - External ID: 3592326126
SID 10538902 - External ID: 4222204007

Substance Vendors: 7 Links
   Ambinter ( 1 )
SID 48506390 - External ID: ST5407449
   ChemSpider ( 1 )
SID 37500708 - External ID: 10746097
   R&D Chemicals ( 1 )
SID 29204282 - External ID: 5366
   Sigma-Aldrich ( 4 )
SID 24860806 - External ID: 34038_RIEDEL
SID 24881222 - External ID: 58850_FLUKA
SID 24895941 - External ID: I17206_ALDRICH
SID 24901116 - External ID: W246808_ALDRICH

Toxicology: 6 Links
   ChemIDplus ( 2 )
SID 150399 - External ID: 000097541
SID 164893 - External ID: 005932683
   Comparative Toxicogenomics Database ( 1 )
SID 53790526 - External ID: C036643
   EPA DSSTox ( 3 )
SID 48421919 - External ID: 22413
SID 48423564 - External ID: 31482
SID 48425219 - External ID: 33582
     

2D

3D
Compound ID853433
Molecular Weight164.20108 [g/mol]
Molecular FormulaC10H12O2
XLogP32.6
H-Bond Donor1
H-Bond Acceptor2


 Write to Helpdesk | Disclaimer | Privacy statement | Accessibility