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1 hit(s) found in 0.12 seconds
Search term: JVTAAEKCZFNVCJ-REOHCLBHBP
Found by InChIKey (full match)
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ChemSpider ID: |
96860
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Empirical Formula: |
C3H6O3
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Molecular Weight: |
90.0779
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Nominal Mass: |
90
Da
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Average Mass: |
90.0779
Da
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Monoisotopic Mass: |
90.031694
Da
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Systematic Name: |
(2S)-2-hydroxypropanoic acid
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SMILES: |
O=C(O)[C@@H](O)C
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InChI: |
InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1
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InChIKey: |
JVTAAEKCZFNVCJ-REOHCLBHBP
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Std. InChI: |
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1
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Std. InChIKey: |
JVTAAEKCZFNVCJ-REOHCLBHSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(2S)-2-Hydroxypropanoic acid
(S)-(+)-2-Hydroxypropanoic acid
201-196-2 [EINECS]
Dextrorotatory Lactic Acid
Fleishmilchsaure
l-(+)- lactic acid
L-2-Hydroxypropanoic acid
L-Milchsaure
propanoic acid, 2-hydroxy-, (2S)-
QY1&VQ &&L-(+)- Form [WLN]
[WLN]
More...
MILK ACID
(+)-lactic acid
(2S)-2-Hydroxypropanoic acid homopolymer
(S)-(+)-lactic acid
(S)-2-hydroxypropanoic acid
(S)-2-hydroxypropionic acid
(S)-2-Hydroxypropionsaeure
(S)-lactate
(S)-lactic acid
1715-99-7
[RN]
1720251
[Beilstein]
200-018-0
[EINECS/ELINCS]
201-196-2
[EINECS/ELINCS]
26811-96-1
[RN]
2-Hydroxypropionic acid
50-21-5
[RN]
79-33-4
[RN]
867-56-1
[RN]
Espiritin
L-(+)-alpha-hydroxypropionic acid
L(+)-Lactic acid
L-(+)-Lactic acid
L-0990
L-1000
Lac
Lactic acid
L-lactate
L-lactic acid
L-Milchsaeure
Paralactic acid
Propanoic acid, 2-hydroxy-, (S)-, homopolymer
PURAC
S-2-hydroxypropanoic acid
SARCOLACTIC ACID
S-Lactic acid sodium salt
Tisulac
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
199257_ALDRICH
27715_RIEDEL
46937_SUPELCO
69771_FLUKA
bmse000208
C00186
CHEBI:422
L1750_SIGMA
L6402_SIGMA
nchembio867-comp9
More...
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.65
Log Kow (Exper. database match) = -0.72
Exper. Ref: Hansch,C et al. (1995)
Log Kow (Exper. database match) = -0.72
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 204.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0286 (Modified Grain method)
MP (exp database): 52.8 deg C
BP (exp database): 122 @ 14.5 mm Hg deg C
VP (exp database): 8.14E-02 mm Hg at 25 deg C
Subcooled liquid VP: 0.153 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.72 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: MERCK INDEX (1996)
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.13E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.390E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.72 (exp database)
Log Kaw used: -5.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.615
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9361
Biowin2 (Non-Linear Model) : 0.9704
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5247 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2328 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7362
Biowin6 (MITI Non-Linear Model): 0.8791
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9102
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): 20.4 Pa (0.153 mm Hg)
Log Koa (Koawin est ): 4.615
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-007
Octanol/air (Koa) model: 1.01E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-006
Mackay model : 1.18E-005
Octanol/air (Koa) model: 8.09E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.9198 E-12 cm3/molecule-sec
Half-Life = 1.807 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.682 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.54E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
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: -0.72 (expkow database)
Volatilization from Water:
Henry LC: 1.13E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4919 hours (204.9 days)
Half-Life from Model Lake : 5.374E+004 hours (2239 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.32 43.4 1000
Water 37.8 208 1000
Soil 59.9 416 1000
Sediment 0.0654 1.87e+003 0
Persistence Time: 309 hr
User Data
- experimental physchem properties
- miscellaneous
Descriptors:
0, 0, 0, 1, 0, 0, 0, 3, 0, 0, 1, 2, 3, 0, 1, 0, 0, 2, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | TK, thymidine kinase | 1kim | 0.05 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.02 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
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