2,4-Dinitrophenol

Details

• Internal ID: 88921dda-be88-48e4-8d3f-0684c8448b18
• Taxonomy: Benzenoids > Phenols > Nitrophenols > Dinitrophenols
• IUPAC Name: 2,4-dinitrophenol
• InChI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
• InChI Key: UFBJCMHMOXMLKC-UHFFFAOYSA-N
• Popularity: 6,979 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₄N₂O₅
• Molecular Weight: 184.11 g/mol
• Exact Mass: 184.01202123 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 51-28-5
• Aldifen
• Nitrophene
• Dinofan
• Phenol, 2,4-dinitro-
• Fenoxyl carbon N
• Solfo Black B
• Tertrosulphur PBR
• alpha-Dinitrophenol
• Solfo Black G
• Nitro kleenup
• 1-Hydroxy-2,4-dinitrobenzene
• Chemox PE
• Solfo Black BB
• Solfo Black SB
• Dinitrofenolo
• 2,4-Dnp
• Tertrosulphur Black PB
• Solfo Black 2B Supra
• 2,4-Dinitrofenol
• Maroxol-50
• Osmoplastic-R
• Osmotox-Plus
• Chemox
• Mitcal
• Camello mosquito coils
• Caswell No. 392
• NSC 1532
• Phenol, alpha-dinitro-
• EK 102
• 1'alpha-2,4-Dinitrophenol
• Shirakiku brand mosquito coils
• DTXSID0020523
• NSC-1532
• Q13SKS21MN
• Fenoxyl
• CHEBI:42017
• DTXCID80523
• 2,4 Dinitrophenol
• phenol, 2,4-dinitro
• RefChem:82580
• 200-087-7
• Nitrophen
• DINITROPHENOL
• .alpha.-Dinitrophenol
• RCRA waste number P048
• 2,4-dinitro-phenol
• X 32
• MFCD00007115
• Tertrosulfur pbr
• Phenol, .alpha.-dinitro-
• 1,3-DINITRO-4-HYDROXYBENZENE
• 2,4-dinitrophenol (h2o w/w 18% max)
• Tertrosulfur black pb
• Nitrophen (VAN)
• DNF
• Nitrophene (VAN)
• PHEN-2,3,5-D3-OL,4,6-DINITRO- (9CI)
• 2,4-Dinitrophenol (Wetted with up to 20per cent water)
• tatephosphate
• Dinitrofenolo [Italian]
• CAS-51-28-5
• 2,4-Dinitrofenol [Dutch]
• CCRIS 3102
• HSDB 529
• 2,4-Dinitrophenol (wetted with water >15%)
• EINECS 200-087-7
• RCRA waste no. P048
• UNII-Q13SKS21MN
• EPA Pesticide Chemical Code 037509
• AI3-01535
• Spectrum_001934
• SpecPlus_000938
• Spectrum2_000673
• Spectrum3_001694
• Spectrum4_000913
• Spectrum5_001670
• WLN: WNR BQ ENW
• Epitope ID:112424
• EC 200-087-7
• 2,4-Dinitrophenol, wetted
• DINITROPHENOL, WETTED
• SCHEMBL77643
• BSPBio_003248
• KBioGR_001406
• KBioSS_002480
• SPECTRUM330008
• MLS001066358
• BIDD:ER0505
• DINITROPHENOL [MART.]
• DivK1c_007034
• SCHEMBL612437
• SPBio_000765
• DINITROPHENOL [WHO-DD]
• CHEMBL273386
• SCHEMBL3036984
• SCHEMBL6045077
• SR-1C5
• SCHEMBL13973810
• SCHEMBL29361027
• KBio1_001978
• KBio2_002473
• KBio2_005041
• KBio2_007609
• KBio3_002468
• 2,4-DINITROPHENOL [MI]
• NSC1532
• HMS1923K21
• HMS2233H07
• HMS3372P06
• HMS3867N13
• 2,4-DINITROPHENOL [HSDB]
• Tox21_201462
• Tox21_300030
• CCG-39730
• EBC-50133
• NSC791780
• STK397797
• AKOS000118988
• AKOS015912556
• DB04528
• FD70443
• NSC-791780
• MP-101 (2,4-DINITROPHENOL)
• NCGC00091778-01
• NCGC00091778-02
• NCGC00091778-03
• NCGC00091778-04
• NCGC00091778-05
• NCGC00091778-06
• NCGC00254114-01
• NCGC00259013-01
• AS-39888
• PD001942
• SMR000471854
• D0109
• NS00010496
• 2,4-Dinitrophenol (wetted with 15 % water)
• EN300-19295
• C02496
• AB00053210_08
• 2,4-Dinitrophenol stabilised with 30-35% water
• 2,4-Dinitrophenol, SAJ special grade, >=98.0%
• Q209226
• 2,4-Dinitrophenol, moistened with water, >=98.0%
• 2,4-Dinitrophenol, 96%, stab. with min. 15% water
• 2,4-Dinitrophenol, PESTANAL(R), analytical standard
• BRD-K21910317-001-02-4
• BRD-K21910317-001-06-5
• BRD-K21910317-001-12-3
• 2,4-Dinitrophenol, wetted with not less than 15% water
• Z104473446
• 2,4-Dinitrophenol, technical, moistened with water, >=97.0% (HPLC)
• InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9325	93.25%
Caco-2	+	0.8208	82.08%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7464	74.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8131	81.31%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9723	97.23%
P-glycoprotein inhibitior	-	0.9745	97.45%
P-glycoprotein substrate	-	0.9954	99.54%
CYP3A4 substrate	-	0.6273	62.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8323	83.23%
CYP3A4 inhibition	-	0.9304	93.04%
CYP2C9 inhibition	+	0.5678	56.78%
CYP2C19 inhibition	-	0.8584	85.84%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.5154	51.54%
CYP2C8 inhibition	-	0.9030	90.30%
CYP inhibitory promiscuity	-	0.8322	83.22%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.5183	51.83%
Carcinogenicity (trinary)	Warning	0.4694	46.94%
Eye corrosion	-	0.9886	98.86%
Eye irritation	+	0.9956	99.56%
Skin irritation	+	0.9023	90.23%
Skin corrosion	-	0.8054	80.54%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9138	91.38%
Micronuclear	+	1.0000	100.00%
Hepatotoxicity	+	0.9375	93.75%
skin sensitisation	+	0.7146	71.46%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	-	0.6313	63.13%
Nephrotoxicity	+	0.7839	78.39%
Acute Oral Toxicity (c)	I	0.4946	49.46%
Estrogen receptor binding	-	0.5345	53.45%
Androgen receptor binding	+	0.6357	63.57%
Thyroid receptor binding	+	0.6647	66.47%
Glucocorticoid receptor binding	+	0.6935	69.35%
Aromatase binding	-	0.8288	82.88%
PPAR gamma	-	0.6225	62.25%
Honey bee toxicity	-	0.9679	96.79%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9221	92.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	93.74%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.25%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.83%	91.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.30%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.21%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	86.81%	90.20%
CHEMBL2069	P21731	Thromboxane A2 receptor	86.49%	92.62%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.95%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	82.73%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.24%	99.17%
CHEMBL2581	P07339	Cathepsin D	80.22%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.02%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 1493
• LOTUS: LTS0033710
• wikiData: Q209226