Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:


General Information

Chemical nameButyl lactate
CAS number138-22-7
COE number372
JECFA number932
Flavouring typesubstances
FL No.09.434
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID8738
IUPAC Namebutyl 2-hydroxypropanoate
InChIInChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
InChI KeyMRABAEUHTLLEML-UHFFFAOYSA-N
Canonical SMILESCCCCOC(=O)C(C)O
Molecular FormulaC7H14O3
Wikipediabutyl lactate

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight146.186
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Complexity101.0
CACTVS Substructure Key Fingerprint A A A D c c B g M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I C C A A A B g A I A A C Q C A I A A A A A A A A A A A F A A A A B E A A A A A A C A A A E A A A D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area46.5
Monoisotopic Mass146.094
Exact Mass146.094
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count10
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9734
Human Intestinal AbsorptionHIA+0.9619
Caco-2 PermeabilityCaco2+0.6955
P-glycoprotein SubstrateNon-substrate0.6393
P-glycoprotein InhibitorNon-inhibitor0.8945
Non-inhibitor0.8631
Renal Organic Cation TransporterNon-inhibitor0.8727
Distribution
Subcellular localizationMitochondria0.8324
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8312
CYP450 2D6 SubstrateNon-substrate0.8940
CYP450 3A4 SubstrateNon-substrate0.5627
CYP450 1A2 InhibitorNon-inhibitor0.6941
CYP450 2C9 InhibitorNon-inhibitor0.8833
CYP450 2D6 InhibitorNon-inhibitor0.9337
CYP450 2C19 InhibitorNon-inhibitor0.9006
CYP450 3A4 InhibitorNon-inhibitor0.9492
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8619
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9877
Non-inhibitor0.8473
AMES ToxicityNon AMES toxic0.8840
CarcinogensNon-carcinogens0.5645
Fish ToxicityLow FHMT0.7777
Tetrahymena Pyriformis ToxicityHigh TPT0.5000
Honey Bee ToxicityHigh HBT0.7153
BiodegradationReady biodegradable0.9582
Acute Oral ToxicityIII0.8388
Carcinogenicity (Three-class)Non-required0.6687

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.6958LogS
Caco-2 Permeability1.0142LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.7035LD50, mol/kg
Fish Toxicity2.4785pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2661pIGC50, ug/L

From admetSAR


Toxicity Profile

Route of Exposure
Mechanism of Toxicity
Metabolism
Toxicity Values
Lethal Dose
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level
Health Effects
Treatment
Reference

From T3DB


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassCarboxylic acid derivatives
Intermediate Tree NodesNot available
Direct ParentCarboxylic acid esters
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsSecondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

From ClassyFire


Targets

General Function:
Zinc ion binding
Specific Function:
Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1.
Gene Name:
ESR1
Uniprot ID:
P03372
Molecular Weight:
66215.45 Da
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]

From T3DB