InChI=1/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

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Search term: ZQBAKBUEJOMQEX-UHFFFAOYAI
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Inherent Properties, Identifiers and References

ChemSpider ID:	8058
Empirical Formula:	C₁₃H₁₀O₃
Molecular Weight:	214.2167
Nominal Mass:	214 Da
Average Mass:	214.2167 Da
Monoisotopic Mass:	214.062994 Da

Systematic Name:

phenyl 2-hydroxybenzoate

SMILES:

O=C(Oc1ccccc1)c2ccccc2O

InChI:

InChI=1/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

InChIKey:

ZQBAKBUEJOMQEX-UHFFFAOYAI

Std. InChI:

InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

Std. InChIKey:

ZQBAKBUEJOMQEX-UHFFFAOYSA-N

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Supplemental Information

Links & References

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions, J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

User Data

experimental physchem properties

Melting Point: 42-44

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 172-174/12mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 160(320F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

miscellaneous

Safety: WARNING: Irreversible damage risk, protect skin/eyes/lungs.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-Hydroxybenzoic Acid Phenyl Ester

benzoic acid, 2-hydroxy-, phenyl ester

phenyl 2-hydroxybenzoate

Phenyl salicylate

Phenyl-2-hydroxybenzoat

Salicylate de phényle

Seesorb 201

Seesorb K 201

118-55-8 [RN]

204-259-2 [EINECS/ELINCS]

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	3.55	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.55	ACD/LogD (pH 7.4):	3.53
ACD/BCF (pH 5.5):	295.48	ACD/BCF (pH 7.4):	281.91
ACD/KOC (pH 5.5):	2041.42	ACD/KOC (pH 7.4):	1947.66
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.615	Molar Refractivity:	59.77 cm³
Molar Volume:	171.2 cm³	Polarizability:	23.69 10^-24cm³
Surface Tension:	51.8 dyne/cm	Density:	1.25 g/cm³
Flash Point:	137.3 °C	Enthalpy of Vaporization:	56.9 kJ/mol
Boiling Point:	306.6 °C at 760 mmHg	Vapour Pressure:	0.000421 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-006  (Modified Grain method)
    MP  (exp database):  130.5 deg C
    BP  (exp database):  173 @ 12 mm Hg deg C
    Subcooled liquid VP: 5.27E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  76.7
       log Kow used: 3.82 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  150 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.69 mg/L
    Wat Sol (Exper. database match) =  150.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.702E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0636
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9444  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5568
   Biowin6 (MITI Non-Linear Model):   0.5884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4480
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00703 Pa (5.27E-005 mm Hg)
  Log Koa (Koawin est  ): 7.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000427 
       Octanol/air (Koa) model:  2.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.00188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5318 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2796
      Log Koc:  3.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.242 (BCF = 174.4)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      511.6  hours   (21.32 days)
    Half-Life from Model Lake :       5703  hours   (237.6 days)

 Removal In Wastewater Treatment:
    Total removal:              22.64  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.30  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.695           7.89         1000       
   Water     23.8            360          1000       
   Soil      73.5            720          1000       
   Sediment  2.05            3.24e+003    0          
     Persistence Time: 479 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 1, 2, 0, 9, 0, 0, 12, 2, 1, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.53
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.05
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00