Phenyllactic acid (CED0005954)

Record Information

Version

1.0

Creation Date

2016-05-25 18:13:43 UTC

Update Date

2026-04-05 17:45:11 UTC

SynCED ID

CED0005954

Secondary Accession Numbers

CHEM021838

Identification

Common Name

Phenyllactic acid

Class

Small Molecule

Description

Phenyllactic acid belongs to the phenylpropanoic acids, a class of phenylpropanoids and polyketides within the organic compounds. It has the chemical formula C9H10O3 and an average molecular weight of 166.17 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₀O₃

Average Molecular Mass

166.174 g/mol

Monoisotopic Mass

166.063 g/mol

CAS Registry Number

828-01-3

IUPAC Name

2-hydroxy-3-phenylpropanoic acid

Traditional Name

β-phenyllactic acid

SMILES

OC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)

InChI Key

VOXXWSYKYCBWHO-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.8 g/L	ALOGPS
logP	0.84	ALOGPS
logP	1.18	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.46 m³·mol⁻¹	ChemAxon
Polarizability	16.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-0006-2930000000-9c44eea65a6e20c158ee	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-2930000000-9c44eea65a6e20c158ee	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0007-1910000000-1c581a4eacd9a7f2036f	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-9300000000-750e52d0df9e2b90be09	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-006x-9540000000-c06e2865c7cf1c780f11	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00si-9600000000-6ba02da72bb3acc762df	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0089-9700000000-901ab7fc4dce05d16406	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-017i-9100000000-248f4ab6119fb2bb911c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-cfbc3d9f0107a37ad7f7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kb-1900000000-e1937415e710a88af8db	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0v4i-4900000000-f7887dfe1f265bcf46ba	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0v4i-6900000000-7df2fcf2f9b049e4c39f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0v00-6900000000-992cb5008b3e748b7e66	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-cfbc3d9f0107a37ad7f7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kb-1900000000-a9ac61820c9f5278e2ba	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0v4i-4900000000-5e5e2d29a299435f9b35	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0v4i-6900000000-7df2fcf2f9b049e4c39f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0v00-6900000000-992cb5008b3e748b7e66	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0900000000-8940947cbb9a8e6253ee	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-0900000000-a96f38f47d5e070f0989	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006t-1900000000-82f893f2df7cfa6f88eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f96-9400000000-50e3d4b82e667ef9e4d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1900000000-37469cb4526a3ed239e9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01bd-4900000000-f70272565fdcdbdf5209	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-9400000000-14afa00d4a96d888572b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-3900000000-15a50bcc903d54af3f43	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9400000000-0d7b49d15700ae266645	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-ca99933d289067e5347a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-5900000000-eb26ccce038261968168	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-aa44337c740dacf05e9c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-6509f4478fff1766b65a	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2812.0 Log mg/kg [1600:5000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000729	Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.	Paper, pulp & fiber products	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01175	Cheeses	Food, food processing & cookware	PMC11755558
CEDs01196	Fermented Milk	Food, food processing & cookware	PMC10837474
CEDs01198	Honey	Food, food processing & cookware	PMC2712839
CEDs01269	Fermented Foods	Food, food processing & cookware	PMC11755558

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Mast cell carboxypeptidase A	P15088	Humans	Predicted (SEA)	Prediction Confidence Score 0.534 Applicability Domain 0.552 Statistical Significance 2.00e-05 Supporting Reference Compounds 2 E-value 0.155698
Click to view 3D structure	Carboxypeptidase A1	P00730	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.467 Applicability Domain 0.552 Statistical Significance 2.00e-05 Supporting Reference Compounds 9 E-value 0.155698
Click to view 3D structure	Carboxypeptidase A1	P15085	Humans	Predicted (SEA)	Prediction Confidence Score 0.448 Applicability Domain 0.552 Statistical Significance 9.00e-05 Supporting Reference Compounds 13 E-value 0.700643
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.434 Applicability Domain 0.463 Statistical Significance 8.20e-04 Supporting Reference Compounds 34 E-value 6.38364
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.426 Applicability Domain 0.463 Statistical Significance 7.00e-04 Supporting Reference Compounds 38 E-value 5.44945
Click to view 3D structure	Neprilysin	P08473	Humans	Predicted (SEA)	Prediction Confidence Score 0.422 Applicability Domain 0.457 Statistical Significance 1.00e-03 Supporting Reference Compounds 51 E-value 7.78492
Click to view 3D structure	Serine racemase	Q9GZT4	Humans	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 0.417 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	Prediction Confidence Score 0.415 Applicability Domain 0.463 Statistical Significance 0.0014 Supporting Reference Compounds 46 E-value 10.7432
Click to view 3D structure	Solute carrier family 15 member 1	P46059	Humans	Predicted (SEA)	Prediction Confidence Score 0.413 Applicability Domain 0.444 Statistical Significance 4.10e-04 Supporting Reference Compounds 3 E-value 3.19182
Click to view 3D structure	Cytosol aminopeptidase	P28838	Humans	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.452 Statistical Significance 4.70e-04 Supporting Reference Compounds 18 E-value 3.65891
Click to view 3D structure	Cytosol aminopeptidase	P00727	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.405 Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 8.17417
Click to view 3D structure	Angiotensin-converting enzyme	P12822	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.4 Applicability Domain 0.421 Statistical Significance 0.001 Supporting Reference Compounds 26 E-value 8.09632
Click to view 3D structure	Neprilysin	Q61391	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.399 Applicability Domain 0.444 Statistical Significance 9.30e-04 Supporting Reference Compounds 3 E-value 7.23998
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	Prediction Confidence Score 0.391 Applicability Domain 0.405 Statistical Significance 0.0021 Supporting Reference Compounds 42 E-value 16.3483
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.39 Applicability Domain 0.405 Statistical Significance 0.0015 Supporting Reference Compounds 40 E-value 11.4438
Click to view 3D structure	Leukotriene A-4 hydrolase	P09960	Humans	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.421 Statistical Significance 0.0012 Supporting Reference Compounds 51 E-value 9.03051
Click to view 3D structure	Peptidyl-glycine alpha-amidating monooxygenase	P19021	Humans	Predicted (SEA)	Prediction Confidence Score 0.385 Applicability Domain 0.385 Statistical Significance 4.70e-04 Supporting Reference Compounds 1 E-value 3.65891
Click to view 3D structure	Aminopeptidase B	O09175	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.385 Applicability Domain 0.41 Statistical Significance 1.70e-04 Supporting Reference Compounds 8 E-value 1.32344
Click to view 3D structure	Thermolysin	P00800	Bacillus thermoproteolyticus	Predicted (SEA)	Prediction Confidence Score 0.376 Applicability Domain 0.417 Statistical Significance 6.70e-04 Supporting Reference Compounds 11 E-value 5.2159
Click to view 3D structure	Neprilysin	P19621	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.373 Applicability Domain 0.405 Statistical Significance 6.50e-04 Supporting Reference Compounds 4 E-value 5.0602
Click to view 3D structure	Endothelin-converting enzyme 1	P42892	Humans	Predicted (SEA)	Prediction Confidence Score 0.372 Applicability Domain 0.405 Statistical Significance 0.0016 Supporting Reference Compounds 31 E-value 12.8451
Click to view 3D structure	Voltage-dependent calcium channel subunit alpha-2/delta-1	O08532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.593 Statistical Significance 6.00e-05 Supporting Reference Compounds 3 E-value 0.467095
Click to view 3D structure	Cruzipain	P25779	Trypanosoma cruzi	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.485 Statistical Significance 0.003 Supporting Reference Compounds 65 E-value 23.5883
Click to view 3D structure	Cytosol aminopeptidase	P28839	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.368 Applicability Domain 0.405 Statistical Significance 2.00e-04 Supporting Reference Compounds 11 E-value 1.55698
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.567 Statistical Significance 0.0064 Supporting Reference Compounds 215 E-value 49.59