InChI=1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	8946
Empirical Formula:	C₉H₉I₂NO₃
Molecular Weight:	432.9816
Nominal Mass:	433 Da
Average Mass:	432.9816 Da
Monoisotopic Mass:	432.867163 Da

Systematic Name:

(2S)-2-amino-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid

SMILES:

Ic1cc(cc(I)c1O)C[C@@H](C(=O)O)N

InChI:

InChI=1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

InChIKey:

NYPYHUZRZVSYKL-ZETCQYMHBZ

Std. InChI:

InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

Std. InChIKey:

NYPYHUZRZVSYKL-ZETCQYMHSA-N

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identifiers

SMILES: N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

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

3,5-Diiodo-DL-tyrosine

DL-3,5-Diiodotyrosine

DL-Tyrosine, 3,5-diiodo-

L-Tyrosine, 3,5-diiodo-

Tyrosine, 3,5-diiodo-, DL-

3,5-Diiodotyrocine

(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

18835-59-1 [RN]

206-092-0 [EINECS/ELINCS]

3,5-Diiodo-L-tyrosine

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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

Predicted Properties

LogP:	ACD/LogP: 2.26 XLogP: 0.40	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.26	ACD/LogD (pH 7.4):	-0.74
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1.24	ACD/KOC (pH 7.4):	1
#H bond acceptors:	4	#H bond donors:	4
#Freely Rotating Bonds:	5	Polar Surface Area:	38.77 Å²
Index of Refraction:	1.747	Molar Refractivity:	73.18 cm³
Molar Volume:	180 cm³	Polarizability:	29.01 10^-24cm³
Surface Tension:	79.8 dyne/cm	Density:	2.405 g/cm³
Flash Point:	202.1 °C	Enthalpy of Vaporization:	69.9 kJ/mol
Boiling Point:	410.5 °C at 760 mmHg	Vapour Pressure:	1.78E-07 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    MP  (exp database):  213 dec deg C
    Subcooled liquid VP: 1.09E-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):  20.05
       log Kow used: 0.57 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  617 mg/L (25 deg C)
        Exper. Ref:  CRC HANDBOOK

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.28 mg/L
    Wat Sol (Exper. database match) =  600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  617.00
       Exper. Ref:  CRC HANDBOOK

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.126E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -13.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5788
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1553
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8024
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  33.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9025 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.6
      Log Koc:  2.424 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+012  hours   (7.543E+010 days)
    Half-Life from Model Lake : 1.975E+013  hours   (8.228E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.38e-007       6.28         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 3, 1, 0, 0, 0, 3, 0, 0, 1, 2, 2, 2, 1, 0, 6, 2, 1, 0, 0, 6, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Other Enzymes	NA, neuraminidase	1a4g	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	TK, thymidine kinase	1kim	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Serine Proteases	Thrombin	1ba8	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00