Monohexyl Phthalate

Details

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Internal ID 9068ae02-143d-4b2a-b4d1-65f71483d781
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name 2-hexoxycarbonylbenzoic acid
SMILES (Canonical) CCCCCCOC(=O)C1=CC=CC=C1C(=O)O
SMILES (Isomeric) CCCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI InChI=1S/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)
InChI Key XOSNGXNHDRYFEF-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C14H18O4
Molecular Weight 250.29 g/mol
Exact Mass 250.12050905 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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24539-57-9
Mono-n-hexyl phthalate
2-hexoxycarbonylbenzoic acid
Hexyl hydrogen phthalate
1,2-Benzenedicarboxylic acid, monohexyl ester
Phthalic acid mono-n-hexyl ester
2-(Hexyloxycarbonyl)benzoic acid
2-((Hexyloxy)carbonyl)benzoic acid
Phthalic Acid Monohexyl Ester
1,2-Benzenedicarboxylic acid, 1-hexyl ester
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Monohexyl Phthalate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 + 0.6259 62.59%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.9027 90.27%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.9323 93.23%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9077 90.77%
P-glycoprotein inhibitior - 0.9535 95.35%
P-glycoprotein substrate - 0.9315 93.15%
CYP3A4 substrate - 0.6669 66.69%
CYP2C9 substrate - 0.5942 59.42%
CYP2D6 substrate - 0.8941 89.41%
CYP3A4 inhibition - 0.8724 87.24%
CYP2C9 inhibition - 0.8402 84.02%
CYP2C19 inhibition - 0.7771 77.71%
CYP2D6 inhibition - 0.8810 88.10%
CYP1A2 inhibition - 0.7190 71.90%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8916 89.16%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7723 77.23%
Carcinogenicity (trinary) Non-required 0.5920 59.20%
Eye corrosion - 0.9541 95.41%
Eye irritation + 0.9837 98.37%
Skin irritation - 0.7720 77.20%
Skin corrosion - 0.9886 98.86%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6468 64.68%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.7927 79.27%
skin sensitisation - 0.8268 82.68%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity - 0.6975 69.75%
Mitochondrial toxicity - 0.9750 97.50%
Nephrotoxicity + 0.6015 60.15%
Acute Oral Toxicity (c) III 0.7958 79.58%
Estrogen receptor binding + 0.6850 68.50%
Androgen receptor binding + 0.8133 81.33%
Thyroid receptor binding - 0.6188 61.88%
Glucocorticoid receptor binding - 0.6454 64.54%
Aromatase binding - 0.8008 80.08%
PPAR gamma + 0.8614 86.14%
Honey bee toxicity - 0.9921 99.21%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 96.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.31% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.77% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.56% 86.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.17% 92.08%
CHEMBL221 P23219 Cyclooxygenase-1 88.91% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.14% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.87% 93.56%
CHEMBL2885 P07451 Carbonic anhydrase III 83.91% 87.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.22% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.68% 95.50%
CHEMBL3891 P07384 Calpain 1 81.30% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 80.47% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Lactuca indica
Nepeta eriostachya
Taraxacum japonicum

Cross-Links

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PubChem 90532
LOTUS LTS0088370
wikiData Q105249503