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Nonanedioic acid dimethyl ester
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | COC(=O)CCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3 |
| InChIKey | DRUKNYVQGHETPO-UHFFFAOYSA-N |
| Formula | C11H20O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 216.28 |
| Rotatable Bonds | 8 |
| TPSA | 52.6 |
| LogP | 2.06 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.82 |
| Exact Mass | 216.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Nonanedioic acid dimethyl ester
Dimethyl azelate
1732-10-1
DIMETHYL NONANEDIOATE
Methyl azelate
Nonanedioic acid, 1,9-dimethyl ester
Nonanedioic acid, dimethyl ester
Azelaic acid dimethyl ester
Azelaic acid, dimethyl ester
Dimethyl nonane-1,9-dioate
Dimethyl azeleate
UNII-29185K7OEI
DTXSID1044807
29185K7OEI
Emery 2914
EINECS 217-060-0
NSC 59040
NSC-59040
Nonadioic acid, dimethyl ester
AI3-06080
Nonandioic acid, dimethyl ester
DTXCID9024807
EC 217-060-0
Azelaic acid, dimethyl ester (8CI)
217-060-0
Druknyvqghetpo-uhfffaoysa-n
1,9-dimethyl nonanedioate
Dimethyl azelaate
Dimethyl azelaate #
MFCD00025898
SCHEMBL118000
CHEMBL3188858
CHEBI:194206
BCP23026
NSC59040
1,9-nonanedioic acid dimethyl ester
Dimethyl azelate >=98.5% (GC)
Nonanedioic acid 1,9-dimethyl ester
Tox21_301713
Dimethyl azelate, >=98.5% (GC)
AKOS015913922
HY-W140401
Dimethyl azelate, technical grade, 80%
S12390
NCGC00256050-01
AS-19256
CAS-1732-10-1
DB-023082
A1308
CS-0198986
NS00001847
Q27254366
Pubchem:
15612
Cas:
1732-10-1
Zinc:
ZINC000001689486
Chebi:
194206
Nmrshiftdb2:
60023156
Metabolights:
MTBLC194206
Chembl:
CHEMBL3188858
Comptox:
DTXSID1044807
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.36
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.930
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.18
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.270
- Plasma Protein Binding
- 9.08
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.940
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.910
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.550
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.020
- 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
- 3.160
- Rat (Acute)
- 1.470
- Rat (Chronic Oral)
- 2.230
- 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
- 276.330
- Hydration Free Energy
- -4.020
- Log(D) at pH=7.4
- 1.820
- Log(P)
- 2.25
- Log S
- -2.73
- Log(Vapor Pressure)
- -2.53
- Melting Point
- 9.12
- pKa Acid
- 12.83
- pKa Basic
- 6.64
No predicted protein targets found for this compound.