InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

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Search term: OEYIOHPDSNJKLS-UHFFFAOYAN
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Inherent Properties, Identifiers and References

ChemSpider ID:	299
Empirical Formula:	C₅H₁₄NO
Molecular Weight:	104.1702
Nominal Mass:	104 Da
Average Mass:	104.1702 Da
Monoisotopic Mass:	104.10699 Da

Systematic Name:

2-hydroxyethyl-trimethyl-ammonium

SMILES:

C[N+](C)(C)CCO

InChI:

InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

InChIKey:

OEYIOHPDSNJKLS-UHFFFAOYAN

Std. InChI:

InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

Std. InChIKey:

OEYIOHPDSNJKLS-UHFFFAOYSA-N

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Wikipedia Article(s)

thumb|right|The N,N,N-trimethylethanolammonium cation, with an undefined counteranion, X⁻ Choline is a water-soluble essential nutrient. It is usually grouped within the B-complex vitamins. Choline generally refers to the various quaternary ammonium salts containing the N,N,N-trimethylethanolammonium cation. These naturally-occuring ammonium salts are found in the lipids that make up cell membranes and in the neurotransmitter acetylcholine. Adequate intakes (AI) for this micronutrient of between 425 to 550 milligrams daily, for adults, have been established by the Food and Nutrition Board of the Institute of Medicine of the National Academy of Sciences. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Skopek Magdalena A.. Nanogravimetric observation of unexpected ion exchange characteristics for polypyrrole film p-doping in a deep eutectic ionic liquid, Chemical Communications, 2009

[DOI: 10.1039/b819084d]

Sanderson John M. Refined models for the preferential interactions of tryptophan with phosphocholines, Organic & Biomolecular Chemistry, 2007

[DOI: 10.1039/b707502b]

User Data

identifiers

SMILES: OCC[N+](C)(C)C

The simplified molecular input line entry specification or SMILES is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings. See also: SMILES

Names and Synonyms

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

(2-Hydroxyethyl)trimethyl ammonium

(beta-hydroxyethyl)trimethylammonium

(b-Hydroxyethyl)trimethylammonium

200-535-1 [EINECS/ELINCS]

2-hydroxy-N,N,N-trimethyl-Ethanaminium

2-Hydroxy-N,N,N-trimethylethanaminium

2-Hydroxy-N,N,N-triméthyléthanaminium

62-49-7 [RN]

Choline (8CI)

ethanaminium, 2-hydroxy-N,N,N-trimethyl-

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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:		# of Rule of 5 Violations:	0
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	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	20.23 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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: -5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.152E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.16  (KowWin est)
  Log Kaw used:  -14.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8567
   Biowin2 (Non-Linear Model)     :   0.9338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1289  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8269  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6542
   Biowin6 (MITI Non-Linear Model):   0.8448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3444
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 8.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.000205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6393 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.717
      Log Koc:  0.235 

 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: -5.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+012  hours   (1.227E+011 days)
    Half-Life from Model Lake : 3.211E+013  hours   (1.338E+012 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       7.04e-009       13.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 0, 0, 13, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.50
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.04
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ADA, adenosine deaminase	1stw	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00