Synonyms: "nitrobenzol", "nitro-benzene", "oil of mirbane", "essence of mirbane", "mirbane oil", "nitrobenzeen"

Source: nitrobenzene is used to manufacture aniline.


IUPAC Name: nitrobenzene
CAS Number: 98-95-3
PubChem ID: 7416
Canonical SMILES: C1=CC=C(C=C1)[N+](=O)[O-]

Structural Properties:

Molecular Formula: C6H5NO2
Molecular Weight: 123,1094

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 9


2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

HSDB (Hazardous Substances Data Bank)

CCRIS (Chemical Carcinogenesis Research Information System)


CTD (Comparative Toxicogenomics Database)

IRIS (Integrated Risk Information System)

ITER (International Toxicity Estimates for Risk)

Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Allenby G, Foster PM, Sharpe RM. 1991. Evaluation of changes in the secretion of immunoactive inhibin by adult rat seminiferous tubules in vitro as an indicator of early toxicant action on spermatogenesis. Fundam Appl Toxicol 16(4):710-724.
Allenby G, Sharpe RM, Foster PM. 1990. Changes in Sertoli cell function in vitro induced by nitrobenzene. Fundam Appl Toxicol 14(2):364-375.
Linder RE, Strader LF, Slott VL, Suarez JD. 1992. Endpoints of spermatotoxicity in the rat after short duration exposures to fourteen reproductive toxicants. Reprod Toxicol 6(6):491-505.

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