|
1 hit(s) found in 0.07 seconds
Search term: UYIFTLBWAOGQBI-ABMICEGHBP
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
5564
|
|
Empirical Formula: |
C25H28O3
|
|
Molecular Weight: |
376.488
|
|
Nominal Mass: |
376
Da
|
|
Average Mass: |
376.488
Da
|
|
Monoisotopic Mass: |
376.203845
Da
|
|
|
|
Systematic Name: |
[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
|
|
SMILES: |
O=C(Oc1cc3c(cc1)[C@H]2CC[C@@]4([C@H](O)CC[C@H]4[C@@H]2CC3)C)c5ccccc5
|
|
InChI: |
InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23-,25+/m1/s1
|
|
InChIKey: |
UYIFTLBWAOGQBI-ABMICEGHBP
|
|
Std. InChI: |
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23-,25+/m1/s1
|
|
Std. InChIKey: |
UYIFTLBWAOGQBI-ABMICEGHSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
227-938-5
[EINECS/ELINCS]
6045-53-0
[RN]
17-beta-Estradiol 3-benzoate
17-beta-Estradiol benzoate
17-beta-Oestradiol 3-benzoate
200-043-7
[EINECS/ELINCS]
4-09-00-00406 (Beilstein Handbook Reference)
[Beilstein]
50-50-0
[RN]
Agofollin Depot
Benovocylin
More...
Benzhormovarine
Benzoate d'estradiol
[French]
Benzoate d'oestradiol
[French]
Benzoato de estradiol
[Spanish]
Benzoestrofol
Benzofoline
Benzo-Gineostril
Benzo-Ginestryl
Benzo-gynoestryl
Benzoic acid estradiol
Benztrone
De graafina
Diffollisterol
Difolliculine
Dihydrofolliculine benzoate
Dimenformon benzoate
Diogyn B
EBZ
Eston-B
estra-1,3,5(10)-triene-3,17alpha-diol 3-benzoate
Estra-1,3,5(10)-triene-3,17beta-diol, 3-benzoate
Estra-1,3,5(10)-triene-3,17-beta-diol, 3-benzoate
Estra-1,3,5(10)-triene-3,17-diol (17-beta)-3-benzoate
Estra-1,3,5(10)-triene-3,17-diol, (17beta)-, 3-benzoate
Estradiol 3-benzoate
Estradiol benzoate
Estradiol benzoate (VAN)
Estradiol benzoate [INN:JAN]
Estradiol benzoate [INN]
Estradiol, 3-benzoate
Estradiol-17beta 3-benzoate
Estradiol-17-beta-3-benzoate
Estradioli benzoas
[Latin]
Estradiolo Amsa
Estradiolo benzoato [DCIT]
Follicormon
Follidrin
Graafina
Gynecormone
Gynecormone Gouttes
Gynformone
Hidroestron
Hormogynon
Metroval
Oestradiol 3-benzoate
Oestradiol monobenzoate
Oestradioli benzoas
Oestradiolum benzoicum
Oestradiolum benzoylatum
Oestraform (bdh)
Ostrin
Ovahormon benzoate
Ovasterol-B
Ovocyclin benzoate
Ovocyclin M
Ovocyclin-MB
Primogyn B
Primogyn B oleosum
Primogyn I
Progynon B
Progynon benzoate
Recthormone oestradiol
Reglovar
Solestro
Unistradiol
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
ACD/LogP: |
6.24
|
# of Rule of 5 Violations: |
1
|
|
ACD/LogD (pH 5.5): |
6.24
|
ACD/LogD (pH 7.4): |
6.24
|
|
ACD/BCF (pH 5.5): |
32474.31
|
ACD/BCF (pH 7.4): |
32474.31
|
|
ACD/KOC (pH 5.5): |
59012.52
|
ACD/KOC (pH 7.4): |
59012.52
|
|
#H bond acceptors: |
3
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
4
|
Polar Surface Area: |
35.53
Å2
|
|
Index of Refraction: |
1.604
|
Molar Refractivity: |
109.26
cm3
|
|
Molar Volume: |
317.6
cm3
|
Polarizability: |
43.31
10-24cm3
|
|
Surface Tension: |
48.4
dyne/cm
|
Density: |
1.185
g/cm3
|
|
Flash Point: |
212
°C
|
Enthalpy of Vaporization: |
84.91
kJ/mol
|
|
Boiling Point: |
531.2
°C at 760 mmHg
|
Vapour Pressure: |
4.08E-12
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 482.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-011 (Modified Grain method)
MP (exp database): 196 deg C
Subcooled liquid VP: 6.34E-010 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): 0.2919
log Kow used: 5.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0461 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.33E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.714E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.47 (KowWin est)
Log Kaw used: -7.468 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9547
Biowin2 (Non-Linear Model) : 0.9835
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3275 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3773 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3012
Biowin6 (MITI Non-Linear Model): 0.0703
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5032
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): 8.45E-008 Pa (6.34E-010 mm Hg)
Log Koa (Koawin est ): 12.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 35.5
Octanol/air (Koa) model: 2.13
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.7245 E-12 cm3/molecule-sec
Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.178 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.012E+005
Log Koc: 5.005
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.876E-001 L/mol-sec
Kb Half-Life at pH 8: 42.764 days
Kb Half-Life at pH 7: 1.171 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.516 (BCF = 3279)
log Kow used: 5.47 (estimated)
Volatilization from Water:
Henry LC: 8.33E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.364E+006 hours (5.683E+004 days)
Half-Life from Model Lake : 1.488E+007 hours (6.199E+005 days)
Removal In Wastewater Treatment:
Total removal: 87.89 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.15 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 0.129 8.35 1000
Water 6.88 900 1000
Soil 51.5 1.8e+003 1000
Sediment 41.5 8.1e+003 0
Persistence Time: 2.07e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 1, 2, 18, 8, 1, 0, 12, 2, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.04 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
|
|