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Dodecane
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Alkane
| Canonical Smiles | CCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 |
| InChIKey | SNRUBQQJIBEYMU-UHFFFAOYSA-N |
| Formula | C12H26 |
| HBA | 0 |
| HBD | 0 |
| MW | 170.34 |
| Rotatable Bonds | 9 |
| TPSA | 0.0 |
| LogP | 4.93 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 170.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Chrysanthemum macrocarpum | Asteraceae | Plantae | 13422 |
Showing of synonyms
Dodecane
N-Dodecane
112-40-3
Dihexyl
Bihexyl
Adakane 12
N-Dodecan
Duodecane
Ba 51-090453
NSC 8714
CCRIS 661
Dodekan
HSDB 5133
EINECS 203-967-9
UNII-11A386X1QH
BRN 1697175
DTXSID0026913
CHEBI:28817
11A386X1QH
NSC-8714
DTXCID906913
EC 203-967-9
4-01-00-00498 (Beilstein Handbook Reference)
CH3-(CH2)10-CH3
CH3-[CH2]10-CH3
Alkane C(12)
C12-N-ALKANE
203-967-9
93685-81-5
Dodecan
Undecane, methyl-
N-Dodecan [German]
Hydrocarbons, C4,1,3-butadiene-free, polymd., triisobutylene fraction, hydrogenated
D12
MFCD00008969
Normal dodecane
Normal Paraffin M
EINECS 297-629-8
EINECS 300-199-7
Norpar 13
Dodecane, 99%
1-DODECANE
DODECANE [HSDB]
EC 300-199-7
Dodecane(mixture of isomers)
Dodecane, analytical standard
CHEMBL30959
Density Standard 749 kg/m3
Dodecane, anhydrous, >=99%
WLN: 12H
CH3(CH2)10CH3
NSC8714
Tox21_303615
Dodecane, ReagentPlus(R), >=99%
LMFA11000004
STL280320
Dodecane, technical, >=90% (GC)
AKOS015904160
HY-W099602
NL01000
NCGC00166012-01
NCGC00257481-01
CAS-112-40-3
DA-16704
LS-14163
CS-0152244
D0968
NS00009666
D5580 n-Dodecane, 1.5% w/w in Isooctane
C08374
Q150744
1310FACD-F2BF-4FD7-BC20-B21DF06EDE79
Dodecane, certified reference material, TraceCERT(R)
F0001-0259
Density Standard 749 kg/m3, H&D Fitzgerald Ltd. Quality
InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H
- Boutaghane N, Kabouche A, et al. (2008). Composition of the essential oil of Chrysanthemum macrocarpum from Algeria. Chemistry of Natural Compounds,2008,44(6),817-818. [View]
Pubchem:
8182
Cas:
112-40-3
Zinc:
ZINC000001531085
Kegg Ligand:
C08374
Chebi:
28817
Nmrshiftdb2:
30000180
Metabolights:
MTBLC28817
Chembl:
CHEMBL30959
Comptox:
DTXSID0026913
Pdb Ligand:
D12
CPRiL:
27427
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.43
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.62
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.42
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.4
- Plasma Protein Binding
- 11.7
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-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
- 7.43
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.51
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.44
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.35
- 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
- 5.67
- Rat (Acute)
- 1.21
- Rat (Chronic Oral)
- 2.2
- Fathead Minnow
- 3.99
- 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
- 216.34
- Hydration Free Energy
- 2.85
- Log(D) at pH=7.4
- 4.99
- Log(P)
- 6.93
- Log S
- -7.35
- Log(Vapor Pressure)
- -0.86
- Melting Point
- -14.9
- pKa Acid
- 12.23
- pKa Basic
- 11.97
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7929 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7929 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7820 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7820 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7766 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7766 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7764 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7764 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7749 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7749 |
| Cellular retinoic acid-binding protein 2 | P29373 | RABP2_HUMAN | Homo sapiens | 2 | 0.7682 |
| Cellular retinoic acid-binding protein 2 | P29373 | RABP2_HUMAN | Homo sapiens | 2 | 0.7682 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7546 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7546 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7489 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7489 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7378 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7378 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7047 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7047 |