InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+

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Search term: CDAISMWEOUEBRE-JMVOWJSSBA
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Inherent Properties, Identifiers and References

ChemSpider ID:	16736992
Empirical Formula:	C₆H₁₂O₆
Molecular Weight:	180.1559
Nominal Mass:	180 Da
Average Mass:	180.1559 Da
Monoisotopic Mass:	180.063388 Da

Systematic Name:

cyclohexane-1,2,3,4,5,6-hexol

SMILES:

O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O

InChI:

InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+

InChIKey:

CDAISMWEOUEBRE-JMVOWJSSBA

Std. InChI:

InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+

Std. InChIKey:

CDAISMWEOUEBRE-JMVOWJSSSA-N

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Names and Synonyms

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

1,2,3,4,5,6/0-Inositol

488-59-5 [RN]

(1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol

1,2,3,4,5,6/0-cyclohexanetetrol

cis-inositol

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ACD/Labs Predicted Properties

ACD/LogP:		# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1.7	ACD/KOC (pH 7.4):	1.7
#H bond acceptors:	6	#H bond donors:	6
#Freely Rotating Bonds:	6	Polar Surface Area:	121.38 Å²
Index of Refraction:	1.783	Molar Refractivity:	37.21 cm³
Molar Volume:	88.3 cm³	Polarizability:	14.75 10^-24cm³
Surface Tension:	101.6 dyne/cm	Density:	2.038 g/cm³
Flash Point:	143.4 °C	Enthalpy of Vaporization:	61.58 kJ/mol
Boiling Point:	291.3 °C at 760 mmHg	Vapour Pressure:	0.000212 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    MP  (exp database):  249.5 deg C
    Subcooled liquid VP: 3.66E-008 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):  1e+006
       log Kow used: -2.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.43e+005 mg/L (19 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1.01e+004 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  4.03e+005 mg/L (11 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  143000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  10100.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  403000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-013  atm-m3/mole
   Group Method:   9.30E-030  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.153E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.08  (KowWin est)
  Log Kaw used:  -10.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6142
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7609  (days        )
   Biowin4 (Primary Survey Model) :   4.3645  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2177
   Biowin6 (MITI Non-Linear Model):   0.9291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8694
 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):  4.88E-006 Pa (3.66E-008 mm Hg)
  Log Koa (Koawin est  ): 8.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.615 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4755 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.456E+009  hours   (1.023E+008 days)
    Half-Life from Model Lake : 2.679E+010  hours   (1.116E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0145          4.11         1000       
   Water     26.8            55.9         1000       
   Soil      73.1            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 12, 0, 0, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.89
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.73
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.55
Other Enzymes	NA, neuraminidase	1a4g	0.10
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.07
Metalloenzymes	ADA, adenosine deaminase	1stw	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Trypsin	1bju	0.00