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(E)-cefixime anhydrous

Molecular FormulaC₁₆H₁₅N₅O₇S₂
Average mass453.450 Da
Monoisotopic mass453.041290 Da
ChemSpider ID4882023

- Double-bond stereo
- 2 of 2 defined stereocentres

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Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6R,7R)-7-({(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-({(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]

(6R,7R)-7-({(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]

(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(E)-cefixime anhydrous

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-[(carboxymethoxy)imino]-1-oxoethyl]amino]-3-ethenyl-8-oxo-, (6R,7R)- [ACD/Index Name]

97164-56-2 [RN]

Acide (6R,7R)-7-({(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxyméthoxy)imino]acétyl}amino)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

(-)-Cefixim

(6R,7R)-7-((E)-2-((carboxymethoxy)imino)-2-(2-imino-2,3-dihydrothiazol-4-yl)acetamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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(6R,7R)-7-({(2-amino-1,3-thiazol-4-yl)[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)ethanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(carboxymethyloxyimino)-1-oxoethyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-[(carboxymethoxy)imino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2z)-2-(2-amino-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene -2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)ethanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-(carboxymethyloxyimino)-1-oxoethyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(E)-Cefixime

125110-14-7 [RN]

214265-67-5 [RN]

5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)((carboxymethoxy)imino)acetyl)amino)-3-ethenyl-8-oxo-, (6R,7R)-

Cefixim

Cefixima [Spanish]

Cefixime [BAN] [INN] [JAN] [USAN] [Wiki]

CEFIXIME , (E)-

Cefixime [USAN:BAN:INN:JAN] [INN] [JAN] [USAN]

CEFIXIME ANHYDROUS, (E)-

Cefiximum [Latin]

Cefixoral

CEFSPAN

Cephoral

CFIX

FR- 17027

https://www.ebi.ac.uk/chembl/compound_reportcard/CHEMBL427069/

missing

Oroken

Prestwick2_000462

Suprax [Trade name] [Wiki]

Unixime

Ytterbium(III) ionophore I

Less...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U7RWT9J78O [DBID]

18588_FLUKA [DBID]

BRN 6025058 [DBID]

C06881 [DBID]

CL 284635 [DBID]

D00258 [DBID]

FK 027 [DBID]

FK-027 [DBID]

FR 17027 [DBID]

Prestwick0_000462 [DBID]

More...

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.9±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.811
Molar Refractivity:	105.6±0.5 cm³
#H bond acceptors:	12
#H bond donors:	5
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	2

ACD/LogP:	1.00
ACD/LogD (pH 5.5):	-4.43
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-4.59
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	238 Å²
Polarizability:	41.9±0.5 10^-24cm³
Surface Tension:	90.0±7.0 dyne/cm
Molar Volume:	244.5±7.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  762.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-018  (Modified Grain method)
    Subcooled liquid VP: 3.35E-015 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):  55.11
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -23.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8636
   Biowin2 (Non-Linear Model)     :   0.7911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6830  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2671  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0582
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5351
 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):  4.47E-013 Pa (3.35E-015 mm Hg)
  Log Koa (Koawin est  ): 23.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+006 
       Octanol/air (Koa) model:  1.44E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4080 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4693
      Log Koc:  3.671 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.263E+022  hours   (9.428E+020 days)
    Half-Life from Model Lake : 2.468E+023  hours   (1.028E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.79e-010       1.38         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

Click to predict properties on the Chemicalize site

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(E)-cefixime anhydrous

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