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1 hit(s) found in 0.49 seconds
Search term: TVYLLZQTGLZFBW-ZBFHGGJFBS
Found by InChIKey (full match)
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ChemSpider ID: |
31105
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Empirical Formula: |
C16H25NO2
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Molecular Weight: |
263.3752
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Nominal Mass: |
263
Da
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Average Mass: |
263.3752
Da
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Monoisotopic Mass: |
263.188529
Da
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Systematic Name: |
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol
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SMILES: |
O[C@]2(c1cc(OC)ccc1)CCCC[C@@H]2CN(C)C
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InChI: |
InChI=1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
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InChIKey: |
TVYLLZQTGLZFBW-ZBFHGGJFBS
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Std. InChI: |
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
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Std. InChIKey: |
TVYLLZQTGLZFBW-ZBFHGGJFSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(1R,2R)-2-[(diméthylamino)méthyl]-1-(3-méthoxyphényl)cyclohexanol
(1R,2R)-2-[(dimethylamino)methyl]-1-[3-(methyloxy)phenyl]cyclohexanol
248-319-6
[EINECS/ELINCS]
CG 315E
Crispin
[Wiki]
cyclohexanol, 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-, (1R,2R)-
Tramadol
[Wiki]
U 26225A
Zydol
[Wiki]
Tramadol HCl BP/EP
More...
Tramodol Hcl
27203-92-5
(+/-)-cis-2-((dimethylamino)methyl)-1-(3-methoxyphenyl)cyclohexanol
(1R,2R)-2-((dimethylamino)methyl)-1-(3-methoxyphenyl)cyclohexanol
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol
(1R,2R)-2-Dimethylaminomethyl-1-(3-methoxy-phenyl)-cyclohexanol
148229-78-1
[RN]
22204-88-2
[RN]
27203-92-5
[RN]
2-Dimethylaminomethyl-1-(3-methoxy-phenyl)-cyclohexanol
337376-15-5
[RN]
cis-tramadol
Cyclohexanol, 2-((dimethylamino)-1-(3-methoxyphenyl)-, cis-(+-)-
Cyclohexanol, 2-((dimethylamino)methyl)-1-(3-methoxyphenyl)-, cis-(+-)-
Cyclohexanol, 2-((dimethylamino)methyl)-1-(m-methoxyphenyl)-
Ralivia ER
Ralivia flashtab
Tramadol Hydrochloride
tramadol hydrochloride tablets
Tramadolum
[Latin]
Tramadolum [INN-Latin]
Tramal
[Wiki]
ULTRACET
ULTRAM
[Wiki]
Less...
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.01
Log Kow (Exper. database match) = 2.51
Exper. Ref: Sangster (1994)
Log Kow (Exper. database match) = 2.63
Exper. Ref: Sangster (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 355.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.57E-007 (Modified Grain method)
Subcooled liquid VP: 3.55E-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): 1151
log Kow used: 2.63 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2892.5 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.54E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.376E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.63 (exp database)
Log Kaw used: -9.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.831
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3649
Biowin2 (Non-Linear Model) : 0.0810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0921 (months )
Biowin4 (Primary Survey Model) : 3.1034 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2815
Biowin6 (MITI Non-Linear Model): 0.0823
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4300
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): 0.000473 Pa (3.55E-006 mm Hg)
Log Koa (Koawin est ): 11.831
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00634
Octanol/air (Koa) model: 0.166
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.186
Mackay model : 0.336
Octanol/air (Koa) model: 0.93
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.3172 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.871 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 803.7
Log Koc: 2.905
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 = 1.325 (BCF = 21.14)
log Kow used: 2.63 (expkow database)
Volatilization from Water:
Henry LC: 1.54E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.17E+007 hours (2.571E+006 days)
Half-Life from Model Lake : 6.731E+008 hours (2.805E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.52 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.42 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 0.000106 1.74 1000
Water 13.3 1.44e+003 1000
Soil 86.6 2.88e+003 1000
Sediment 0.147 1.3e+004 0
Persistence Time: 2.47e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 1, 2, 9, 4, 11, 0, 6, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.09 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | TK, thymidine kinase | 1kim | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 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 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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