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


4-nitroaniline - Compound Summary (CID 7475)

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

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: 109   Active: 2   Inactive: 105
BioActivity Summary: This Compound   with Similar Compounds

AID: 1194 Source: EPA DSSTox
DSSTox (CPDBAS) Carcinogenic Potency Database Salmonella Mutagenicity

AID: 1188 Source: EPA DSSTox
DSSTox (EPAFHM) EPA Fathead Minnow Acute Toxicity

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

more ...

Depositor-Supplied Synonyms: (Total: 89)
Display: Next 10 | All | Sort:
p-Nitroaniline
4-NITROANILINE
p-Nitraniline
4-Nitraniline
p-Nitrophenylamine
Developer P
p-Aminonitrobenzene
Benzenamine, 4-nitro-
Azoamine Red ZH
4-Nitrobenzenamine


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
Complexity124
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: 4-nitroaniline
Canonical SMILES: C1=CC(=CC=C1N)[N+](=O)[O-]
InChI: InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChIKey: TYMLOMAKGOJONV-UHFFFAOYSA-N


Compound Information:
CID 7475   
Create Date: 2004-09-16

Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 193 Links
Similar Conformers: 1583 Links    View Conformers


Substance Information:
Substances:
    All: 132 Links
    Same structure: 43 Links
    Mixture: 89 Links

Category: [for same structure substances]
Biological Properties: 7 Links
   ChEBI ( 1 )
SID 8143721 - External ID: CHEBI:17064
   ChemBank ( 1 )
SID 11450360 - External ID: NCIOpen2_002864
   DiscoveryGate ( 1 )
SID 8155051 - External ID: 7475
   DTP/NCI ( 1 )
SID 75169 - External ID: 9797
   LeadScope ( 1 )
SID 49854265 - External ID: LS-39
   NextBio ( 1 )
SID 50176495 - External ID: 7475
   NIAID ( 1 )
SID 608898 - External ID: 019458

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56290325 - External ID: 20349

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15297306 - External ID: 00061458

Metabolic Pathways: 1 Link
   KEGG ( 1 )
SID 5205 - External ID: C02126

NIH Molecular Libraries: 1 Link
   NCGC ( 1 )
SID 17389796 - External ID: NCGC00091426-01

Physical Properties: 5 Links
   ChemExper Chemical Directory ( 1 )
SID 3134028 - External ID: HeUDAHdDbTyInU~Eh@H@@
   ChemSynthesis ( 1 )
SID 56290325 - External ID: 20349
   NIST ( 1 )
SID 10349355 - External ID: 2924342259
   NIST Chemistry WebBook ( 1 )
SID 10501947 - External ID: 2924342259
   NMRShiftDB ( 1 )
SID 587768 - External ID: 10008618

Protein 3D Structures: 2 Links
   MMDB ( 1 )
SID 26716264 - External ID: 41250.10
   SMID ( 1 )
SID 15047393 - External ID: NIT

Substance Vendors: 18 Links
   Ambinter ( 1 )
SID 27506258 - External ID: STK301653
   ChemExper Chemical Directory ( 1 )
SID 3134028 - External ID: HeUDAHdDbTyInU~Eh@H@@
   ChemSpider ( 7 )   
   ChemSynthesis ( 1 )
SID 56290325 - External ID: 20349
   Sigma-Aldrich ( 7 )   
   ZINC ( 1 )
SID 12157130 - External ID: ZINC03860644

Theoretical Properties: 3 Links
   ChemDB ( 2 )
SID 5591121 - External ID: 3969492
SID 4936013 - External ID: 6693859
   ZINC ( 1 )
SID 12157130 - External ID: ZINC03860644

Toxicology: 8 Links
   ChemIDplus ( 2 )
SID 150547 - External ID: 000100016
SID 3886824 - External ID: 038013320
   EPA DSSTox ( 6 )   
     

2D

3D
Compound ID7475
Molecular Weight138.12404 [g/mol]
Molecular FormulaC6H6N2O2
XLogP31.4
H-Bond Donor1
H-Bond Acceptor3


 Write to Helpdesk | Disclaimer | Privacy statement | Accessibility