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Decanedioic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Alpha,Omega-Dicarboxylic Fatty Acid
| Canonical Smiles | OC(=O)CCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) |
| InChIKey | CXMXRPHRNRROMY-UHFFFAOYSA-N |
| Formula | C10H18O4 |
| HBA | 2 |
| HBD | 2 |
| MW | 202.25 |
| Rotatable Bonds | 9 |
| TPSA | 74.6 |
| LogP | 2.28 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 202.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
Decanedioic acid
Sebacic acid
111-20-6
1,8-Octanedicarboxylic acid
1,10-Decanedioic acid
Sebacinsaure
Decanedicarboxylic acid
N-Decanedioic acid
Acide sebacique
Sebacinsaeure
USAF HC-1
NSC 19492
UNII-97AN39ICTC
1,8-dicarboxyoctane
CCRIS 2290
EINECS 203-845-5
97AN39ICTC
BRN 1210591
DTXSID7026867
CHEBI:41865
AI3-09127
NSC-19492
DTXCID806867
EC 203-845-5
4-02-00-02078 (Beilstein Handbook Reference)
SEBACIC ACID (MART.)
SEBACIC ACID [MART.]
DECANEDIOC ACID
1,8-OCTANEDCARBOXYLIC ACID
203-845-5
Ipomic acid
Seracic acid
NSC19492
MFCD00004440
Octane-1,8-dicarboxylic acid
POLY(SEBACIC ANHYDRIDE)
Sebacinsaure [German]
Acide sebacique [French]
CAS-111-20-6
N-Decanedioate
Iponic acid
Disodium-sebacate
4-oxodecanedioate
1,10-Decanedioate
Sebacic acid, 94%
Sebacic acid, 99%
Dicarboxylic acid C10
1i8j
1l6s
1l6y
1,8-Octanedicarboxylate
Sebacic acid [WHO-DD]
WLN: QV8VQ
SEBACIC ACID [MI]
SCHEMBL3977
NCIOpen2_008624
CHEMBL1232164
FEMA NO. 4943
Sebacic acid, >=95.0% (GC)
Tox21_201778
Tox21_303263
BBL011473
LMFA01170006
S5732
STL146585
AKOS000120056
CCG-266598
CS-W015503
DB07645
FS02334
GS-6713
HY-W014787
NCGC00164361-01
NCGC00164361-02
NCGC00164361-03
NCGC00257150-01
NCGC00259327-01
BP-27864
NCI60_001628
DB-121158
NS00011501
EN300-19796
C08277
Q413454
BRD-K66672047-304-01-3
Z104475420
301CFA7E-7155-4D51-BD2F-EB921428B436
Pubchem:
5192
Cas:
111-20-6
Gnps:
CCMSLIB00006412891
Zinc:
ZINC000001531045
Kegg Ligand:
C08277
Chebi:
41865
Nmrshiftdb2:
60020838
Metabolights:
MTBLC41865
Chembl:
CHEMBL1232164
Comptox:
DTXSID7026867
Drugbank:
DB07645
Pdb Ligand:
DEC
CPRiL:
23683
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.27
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.4
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.12
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.61
- Plasma Protein Binding
- 18.4
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- -1.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.43
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.83
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.52
- 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
- 2.83
- Rat (Acute)
- 1.23
- Rat (Chronic Oral)
- 2.09
- Fathead Minnow
- 3.88
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 350.86
- Hydration Free Energy
- -4.76
- Log(D) at pH=7.4
- -1.84
- Log(P)
- 2.14
- Log S
- -1.98
- Log(Vapor Pressure)
- -6.86
- Melting Point
- 119.61
- pKa Acid
- 4.47
- pKa Basic
- 9.0
No predicted protein targets found for this compound.