P-Nitrophenol

Identification

Name
P-Nitrophenol
Accession Number
DB04417  (EXPT02385)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-1317
Categories
UNII
Y92ZL45L4R
CAS number
100-02-7
Weight
Average: 139.1088
Monoisotopic: 139.026943031
Chemical Formula
C6H5NO3
InChI Key
BTJIUGUIPKRLHP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
IUPAC Name
4-nitrophenol
SMILES
OC1=CC=C(C=C1)[N+]([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USulfotransferase 1A1Not AvailableHuman
UAlpha-amylase 2BNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0001232
KEGG Compound
C00870
PubChem Compound
980
PubChem Substance
46507119
ChemSpider
955
ChEBI
16836
ChEMBL
CHEMBL14130
Therapeutic Targets Database
DNC000371
HET
NPO
Wikipedia
4-Nitrophenol
PDB Entries
1ls6 / 1vah / 1yek / 1z44 / 2d20 / 2i10 / 2wgz / 2zvp / 2zyv / 2zyw
show 36 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)113.8 °CPhysProp
boiling point (°C)279 °CPhysProp
water solubility1.16E+004 mg/L (at 20 °C)SCHWARZENBACH,RP ET AL (1988)
logP1.91HANSCH,C ET AL. (1995)
logS-0.74ADME Research, USCD
pKa7.15 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility3.6 mg/mLALOGPS
logP1.93ALOGPS
logP1.61ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.04ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.05 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.36 m3·mol-1ChemAxon
Polarizability12.18 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9864
Blood Brain Barrier+0.7201
Caco-2 permeable+0.5667
P-glycoprotein substrateNon-substrate0.8778
P-glycoprotein inhibitor INon-inhibitor0.8776
P-glycoprotein inhibitor IINon-inhibitor0.9865
Renal organic cation transporterNon-inhibitor0.8919
CYP450 2C9 substrateNon-substrate0.7621
CYP450 2D6 substrateNon-substrate0.8076
CYP450 3A4 substrateNon-substrate0.5179
CYP450 1A2 substrateInhibitor0.5893
CYP450 2C9 inhibitorNon-inhibitor0.8259
CYP450 2D6 inhibitorNon-inhibitor0.952
CYP450 2C19 inhibitorNon-inhibitor0.8826
CYP450 3A4 inhibitorNon-inhibitor0.8723
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.812
Ames testNon AMES toxic0.7376
CarcinogenicityNon-carcinogens0.5316
BiodegradationNot ready biodegradable0.7261
Rat acute toxicity2.7067 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6671
hERG inhibition (predictor II)Non-inhibitor0.9204
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-00kr-9200000000-6a367c2627bf30cad163
GC-MS Spectrum - EI-BGC-MSsplash10-00or-9500000000-a23a22fc322241325904
GC-MS Spectrum - EI-BGC-MSsplash10-000i-9400000000-670d24ff2b2b121a7ab8
GC-MS Spectrum - EI-BGC-MSsplash10-000i-9400000000-b5aea5436a88b29179e9
GC-MS Spectrum - EI-BGC-MSsplash10-05n0-9300000000-f284a324180bf4d7ffc2
GC-MS Spectrum - EI-BGC-MSsplash10-0006-2009127011-85632179856636169d28
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0f6t-1900000000-70af7d7902cd35a26f29
Mass Spectrum (Electron Ionization)MSsplash10-00kr-9300000000-d76f14df8da868057d44
MS/MS Spectrum - Quattro_QQQ 10V, N/ALC-MS/MSsplash10-00dl-0900000000-653240f82298b3880e70
MS/MS Spectrum - Quattro_QQQ 25V, N/ALC-MS/MSsplash10-014l-9100000000-1dd6a69ee33aeb4207a3
MS/MS Spectrum - Quattro_QQQ 40V, N/ALC-MS/MSsplash10-014r-9000000000-397a0913b382e58ae418
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-00kr-9200000000-039471e02c3307757a0c
MS/MS Spectrum - EI-B (HITACHI RMU-6M) , PositiveLC-MS/MSsplash10-00or-9500000000-a23a22fc322241325904
MS/MS Spectrum - EI-B (Unknown) , PositiveLC-MS/MSsplash10-000i-9400000000-12717928037244536b6b
MS/MS Spectrum - EI-B (HITACHI M-60) , PositiveLC-MS/MSsplash10-000i-9400000000-f133ed564f0a12bd3871
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-05n0-9300000000-d39a8dbf21962717a2ee
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0002-9200000000-bff0a2a3c15629cc6ec2
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-052r-0900000000-1279a141e229fec8dbd4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-052r-0900000000-1279a141e229fec8dbd4
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0002-9200000000-bff0a2a3c15629cc6ec2
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Nitrophenols
Direct Parent
Nitrophenols
Alternative Parents
Nitrobenzenes / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Nitrophenol / Nitrobenzene / Nitroaromatic compound / 1-hydroxy-2-unsubstituted benzenoid / Monocyclic benzene moiety / C-nitro compound / Organic nitro compound / Organic oxoazanium / Allyl-type 1,3-dipolar organic compound / Propargyl-type 1,3-dipolar organic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
mononitrophenol (CHEBI:16836)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Sulfotransferase activity
Specific Function
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of catecholamines, phenolic drugs and neurotransmitters. Has also estroge...
Gene Name
SULT1A1
Uniprot ID
P50225
Uniprot Name
Sulfotransferase 1A1
Molecular Weight
34165.13 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Alpha-amylase activity
Gene Name
AMY2B
Uniprot ID
P19961
Uniprot Name
Alpha-amylase 2B
Molecular Weight
57709.49 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:56