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3-nitroaniline - Compound Summary (CID 7423)

used as a sole source of nitrogen , carbon and energy


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

HSDB - Peer-reviewed summary of toxicity and biomedical effects

NIOSH ICSC - NIOSH International Chemical Safety Cards

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

NTP DBS - Toxicological assay results


Literature

Literature Keyword Mining Tool



BioActivity Results:
Tested in BioAssays: All: 205   Inactive: 201
BioActivity Summary:
This Compound   with Similar Compounds

AID: 1515 Source: The Scripps Research Institute Molecular Screening Center
Primary biochemical high throughput screening assay to identify inhibitors of Retinoblastoma binding protein 9 (RBBP9)

AID: 1510 Source: The Scripps Research Institute Molecular Screening Center
Primary Cell-Based Assay to Identify Antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4)

AID: 1509 Source: The Scripps Research Institute Molecular Screening Center
Primary Cell-Based Assay to Identify Agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4)

AID: 1496 Source: Burnham Center for Chemical Genomics
uHTS identification of compounds inhibiting the binding between the RUNX1 Runt domain and CBFb via a fluorescence resonance energy transfer (FRET) assay.

more ...

Depositor-Supplied Synonyms: (Total: 60)
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Properties Computed from Structure:
Molecular Weight138.12404 [g/mol]
Molecular FormulaC6H6N2O2
XLogP31.4
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count0
Exact Mass138.042927
MonoIsotopic Mass138.042927
Topological Polar Surface Area69.2
Heavy Atom Count10
Formal Charge0
Complexity132
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: 3-nitroaniline
Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N
InChI: InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
InChIKey: XJCVRTZCHMZPBD-UHFFFAOYSA-N


Compound Information:
CID 7423   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 128 Links
Similar Conformers: 1536 Links    View Conformers


Substance Information:
Substances:
    All: 56 Links
    Same structure: 30 Links
    Mixture: 26 Links

Category: [for same structure substances]
Biological Properties: 4 Links
   DiscoveryGate ( 1 )
SID 8155001 - External ID: 7423
   DTP/NCI ( 1 )
SID 75026 - External ID: 9574
   LeadScope ( 1 )
SID 49856155 - External ID: LS-2057
   NIAID ( 1 )
SID 608897 - External ID: 019457

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56271479 - External ID: 1503

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14793800 - External ID: 00274137

NIH Molecular Libraries: 1 Link
   NCGC ( 1 )
SID 17388902 - External ID: NCGC00091126-01

NIH Substance Repository: 1 Link
   MLSMR ( 1 )
SID 24827804 - External ID: MLS000517063

Physical Properties: 7 Links
   ChemExper Chemical Directory ( 2 )
SID 3134027 - External ID: HeUD@HDDR[e[iV@H@@@
SID 3249465 - External ID: HeUDAHDDbTyInUneh@`@@
   ChemSynthesis ( 1 )
SID 56271479 - External ID: 1503
   MP Biomedicals ( 1 )
SID 56370202 - External ID: 211467
   NIST ( 1 )
SID 10349323 - External ID: 3219284321
   NIST Chemistry WebBook ( 1 )
SID 10539085 - External ID: 3219284321
   NMRShiftDB ( 1 )
SID 587767 - External ID: 10008617

Substance Vendors: 14 Links
   Ambinter ( 1 )
SID 25175155 - External ID: T0517-8618
   ChemExper Chemical Directory ( 2 )
SID 3134027 - External ID: HeUD@HDDR[e[iV@H@@@
SID 3249465 - External ID: HeUDAHDDbTyInUneh@`@@
   ChemSpider ( 3 )
SID 36527702 - External ID: 13860821
SID 37912985 - External ID: 13884331
SID 29226281 - External ID: 7145
   ChemSynthesis ( 1 )
SID 56271479 - External ID: 1503
   MP Biomedicals ( 1 )
SID 56370202 - External ID: 211467
   Sigma-Aldrich ( 4 )
SID 24867827 - External ID: 442392_SUPELCO
SID 24869615 - External ID: 45989_RIEDEL
SID 24886437 - External ID: 72670_FLUKA
SID 24897914 - External ID: N9829_ALDRICH
   Specs ( 1 )
SID 16957246 - External ID: AC-907/25014117
   ZINC ( 1 )
SID 885395 - External ID: ZINC00047987

Theoretical Properties: 3 Links
   ChemDB ( 2 )
SID 5453971 - External ID: 4260827
SID 7824795 - External ID: 7241940
   ZINC ( 1 )
SID 885395 - External ID: ZINC00047987

Toxicology: 3 Links
   ChemIDplus ( 1 )
SID 150491 - External ID: 000099092
   EPA DSSTox ( 2 )
SID 48422636 - External ID: 30489
SID 48425315 - External ID: 33678

     

2D

3D

Compound ID7423
Molecular Weight138.12404 [g/mol]
Molecular FormulaC6H6N2O2
XLogP31.4
H-Bond Donor1
H-Bond Acceptor3


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