Select a section from the left sidebar
Triacetin
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Triglyceride
| Canonical Smiles | CC(=O)OC(COC(=O)C)COC(=O)C |
|---|---|
| InChI | InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 |
| InChIKey | URAYPUMNDPQOKB-UHFFFAOYSA-N |
| Formula | C9H14O6 |
| HBA | 6 |
| HBD | 0 |
| MW | 218.2 |
| Rotatable Bonds | 5 |
| TPSA | 78.9 |
| LogP | 0.04 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 218.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Triacetin
102-76-1
Glyceryl triacetate
Glycerol triacetate
Enzactin
Triacetine
Glycerin triacetate
Triacetylglycerol
Fungacetin
Glyped
Vanay
Triacetyl glycerine
Kesscoflex TRA
Kodaflex triacetin
Triacetina
1,2,3-Propanetriol, triacetate
Acetin, tri-
Triacetinum
Propane-1,2,3-triyl triacetate
1,2,3-triacetoxypropane
1,2,3-Propanetriol triacetate
Ujostabil
Triacetyl glycerin
Triacetyl glycerol
Estol 1581
FEMA No. 2007
1,2,3-Propanetriyl triacetate
1,2,3-Triacetylglycerol
Glyceryltriacetate
FEMA Number 2007
NSC 4796
HSDB 585
Ins no.1518
Acetic, 1,2,3-propanetriyl ester
NSC-4796
EINECS 203-051-9
UNII-XHX3C3X673
Glycerine triacetate
Ins-1518
BRN 1792353
CCRIS 9355
CHEBI:9661
XHX3C3X673
DTXSID3026691
AI3-00661
E1518
E-1518
2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate
DTXCID906691
EC 203-051-9
4-02-00-00253 (Beilstein Handbook Reference)
TRIACETIN (II)
TRIACETIN [II]
TRIACETIN (MART.)
TRIACETIN [MART.]
E 1518
TRIACETIN (USP-RS)
TRIACETIN [USP-RS]
TRIACETIN (EP MONOGRAPH)
TRIACETIN [EP MONOGRAPH]
TRIACETIN (USP MONOGRAPH)
TRIACETIN [USP MONOGRAPH]
Triacetyl-glycerol
203-051-9
2-(Acetyloxy)-1-((acetyloxy)methyl)ethyl acetate
Acetin-tri
Triacetinum (Latin)
1,2,3 Propanetriol triacetate
1,2,3-Propanetriol, 1,2,3-triacetate
Triacetin [INN]
2,3-diacetyloxypropyl acetate
Triacetin (USP/INN)
ENZACTIN (TN)
1,2,3-triacetyl-glycerol
1,2,3-triacetyl-sn-glycerol
MFCD00008716
Glycerol triacetate (Triacetin)
NCGC00091612-04
Triacetin (1,2,3-Propanetriol triacetate)
Triacetine [INN-French]
Triacetinum [INN-Latin]
Triacetina [INN-Spanish]
CAS-102-76-1
TRIACETIN (GLYCEROL TRIACETATE)
Triacetin [USP:INN:BAN]
Enzacetin
Euzactin
Fungacet
Motisil
Blekin
Tri-acetin
Triacetin, CP
Triacetin, FCC
Triacetin, USP
3-Triacetoxypropane
Triacetin, 99%
Triacetin (Standard)
Spectrum_000881
TRIACETIN [FCC]
TRIACETIN [MI]
TRIACETIN [FHFI]
TRIACETIN [HSDB]
Spectrum2_000939
Spectrum3_001368
Spectrum4_000362
Spectrum5_001376
TRIACETIN [VANDF]
Triacetin, >=99.5%
SCHEMBL3870
TRIACETIN [WHO-DD]
BSPBio_002896
Glycerol triacetate tributyrin
KBioGR_000823
KBioSS_001361
MLS002152946
1,3-Propanetriol, triacetate
DivK1c_000740
Glyceryl triacetate, >=99%
SPECTRUM1500585
Triacetin, analytical standard
SPBio_000878
Triacetin, 99%, FCC, FG
1,2,3-propanediol triethanoate
CHEMBL1489254
FEMA 2007
HMS502E22
HY-B0896R
KBio1_000740
KBio2_001361
KBio2_003929
KBio2_006497
KBio3_002116
MSK2032
NSC4796
NINDS_000740
HMS1921G05
HMS2092O09
HMS2232I22
Pharmakon1600-01500585
Triacetin, >=99%, natural, FG
HY-B0896
Tox21_111155
Tox21_201745
Tox21_300111
WLN: 1VO1YOV1 & 1OV1
CCG-39680
LMGL03012615
NSC757364
S4581
Triacetin, 8CI, BAN, INN, USAN
1,2,3-Propanetriol triacetate, 9CI
AKOS009028851
Tox21_111155_1
1ST2032
FG40791
Glyceryl triacetate, >=99.0% (GC)
NSC-757364
1,3-bis(acetyloxy)propan-2-yl acetate
IDI1_000740
NCGC00091612-01
NCGC00091612-02
NCGC00091612-03
NCGC00091612-05
NCGC00091612-06
NCGC00091612-07
NCGC00091612-09
NCGC00254207-01
NCGC00259294-01
DA-78597
LS-13668
MSK2032-1000
SMR001224538
SBI-0051540.P002
G0086
NS00010706
EN300-19216
1ST2032-1000
D00384
E75962
Q83253
AB00052112_06
A800614
SR-05000002079
Glyceryl triacetate Solution in Acetone, 1000?g/mL
SR-05000002079-1
2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate #
BRD-K92844263-001-09-8
Glyceryl triacetate Solution in Acetone, 1000mug/mL
Z104473192
Triacetin, United States Pharmacopeia (USP) Reference Standard
Triacetin, Pharmaceutical Secondary Standard
Certified Reference Material
InChI=1/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H
Pubchem:
5541
Cas:
102-76-1
Gnps:
CCMSLIB00000479742
Zinc:
ZINC000001530705
Chebi:
9661
Nmrshiftdb2:
10016828
Metabolights:
MTBLC9661
Chembl:
CHEMBL1489254
Comptox:
DTXSID3026691
Drugbank:
DB16005
CPRiL:
41973
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.15
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.15
- Plasma Protein Binding
- -1.21
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.62
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.38
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.4
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.16
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.61
- Rat (Acute)
- 1.52
- Rat (Chronic Oral)
- 1.71
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 252.38
- Hydration Free Energy
- -9.09
- Log(D) at pH=7.4
- -0.01
- Log(P)
- 0.34
- Log S
- -0.82
- Log(Vapor Pressure)
- -2.58
- Melting Point
- 4.12
- pKa Acid
- 10.63
- pKa Basic
- 2.59
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Peptide deformylase | P0A6K3 | DEF_ECOLI | Escherichia coli | 3 | 0.7017 |