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Citric acid trimethyl ester
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
- Class: Ester
| Canonical Smiles | COC(=O)C(CC(=O)OC)(CC(=O)OC)O |
|---|---|
| InChI | InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3 |
| InChIKey | HDDLVZWGOPWKFW-UHFFFAOYSA-N |
| Formula | C9H14O7 |
| HBA | 7 |
| HBD | 1 |
| MW | 234.2 |
| Rotatable Bonds | 5 |
| TPSA | 99.13 |
| LogP | -0.98 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 234.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Nauclea pobeguinii | Rubiaceae | Plantae | 43525 |
Showing of synonyms
Citric acid trimethyl ester
Trimethyl citrate
1587-20-8
Trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
Citric acid, trimethyl ester
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-trimethyl ester
EINECS 216-449-2
NSC 75824
NSC-75824
2P8176332L
DTXSID2061804
DTXCID1035105
Citric acid, trimethyl ester (8CI)
216-449-2
MFCD00025889
1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
C9H14O7
UNII-2P8176332L
TRIMETHYL ITRATE
Trimethyl2-hydroxypropane-1,2,3-tricarboxylate
NCIOpen2_004149
SCHEMBL168730
CHEMBL455514
Trimethyl citrate, >=98.0%
HDDLVZWGOPWKFW-UHFFFAOYSA-
3-Hydroxy-3-methoxycarbonylpentanedioic acid, dimethyl ester
NSC75824
AKOS015901740
CS-W014165
FT33331
AS-12383
DB-261198
NS00025164
EN300-749076
W11576
Trimethyl 2-hydroxy-1,2,3-propanetricarboxylate #
Q27255361
1,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester
1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-trimethyl ester
2-Hydroxy-1,2,3-propanetricarboxylic acid 1,2,3-trimethyl ester
2-Hydroxy-1,2,3-propanetricarboxylic Acid Trimethyl Ester
Trimethyl Ester Citric Acid
3-Hydroxy-3-methoxycarbonylpentanedioic Acid Dimethyl Ester
InChI=1/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
Pubchem:
74112
Cas:
1587-20-8
Zinc:
ZINC000001701815
Nmrshiftdb2:
20198956
Chembl:
CHEMBL455514
Comptox:
DTXSID2061804
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.54
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.240
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.84
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.050
- Plasma Protein Binding
- -9.34
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-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
- 3.680
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.140
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.370
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.780
- 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
- 1.450
- Rat (Acute)
- 1.330
- Rat (Chronic Oral)
- 2.160
- Fathead Minnow
- 3.920
- 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
- 273.900
- Hydration Free Energy
- -9.740
- Log(D) at pH=7.4
- 0.490
- Log(P)
- 0.09
- Log S
- -0.43
- Log(Vapor Pressure)
- -3.21
- Melting Point
- 73.28
- pKa Acid
- 8.17
- pKa Basic
- 1.26
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9173 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8952 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 3 | 0.7524 |