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indole-3-acetonitrile - Substance Summary (SID 481492)

occurs in edible cruciferous vegetables


Drug and Chemical Information: (Total:2)         Display: Next 1 | All

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


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Data Source:   
Depositor: DTP/NCI
External ID: 523272


BioActivity Results:
Tested in BioAssays: All: 6   Inactive: 6   
BioActivity Summary: This Substance   with Similar Substances

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: 13)
Display: Next 3 | All | Sort:
Indole-3-acetonitrile
3-Indoleacetonitrile
Indoleacetonitrile
Indolylacetonitril
Indolylacetonitrile
3-Indolylacetonitrile
3-(Cyanomethyl)indole
1H-Indole-3-acetonitrile
Acetonitrile, 3-indolyl-
USAF CB-29


Properties Computed from Structure:
Molecular Weight156.18392 [g/mol]
Molecular FormulaC10H8N2
XLogP31.6
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count1
Exact Mass156.068748
MonoIsotopic Mass156.068748
Topological Polar Surface Area39.6
Heavy Atom Count12
Formal Charge0
Complexity203
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: 2-(1H-indol-3-yl)acetonitrile
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
InChI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N


Substance Information:
SID 481492   
Deposit Date: 2005-03-26
Modify Date: 2008-02-29

CID 351795   
Create Date: 2004-09-16

Related Substances:
Same: 23 Links
Same, Connectivity: 29 Links
Same, Any Tautomers: 31 Links

Similar Substances: 8373 Links


Depositor-Supplied Comments:
DTP/NCI from molfile. Release-June 2007.
Structure Evaluation:Consistent with Molecular Formula.
Deposition record created from database webdb on host dtpiv1.ncifcrf.gov on Feb 22, 2008
     
Compound Displayed

2D

3D
Compound ID351795
Molecular Weight156.18392 [g/mol]
Molecular FormulaC10H8N2
XLogP31.6
H-Bond Donor1
H-Bond Acceptor2


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