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2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8e1b27b8-58e4-497b-9459-66e8c2889d96
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name 2-(2-ethylhexoxycarbonyl)benzoic acid
SMILES (Canonical) CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
SMILES (Isomeric) CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
InChI InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
InChI Key DJDSLBVSSOQSLW-UHFFFAOYSA-N
Popularity 798 references in papers

Physical and Chemical Properties

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Molecular Formula C16H22O4
Molecular Weight 278.34 g/mol
Exact Mass 278.15180918 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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Mono(2-ethylhexyl) phthalate
Mono(2-ethylhexyl)phthalate
2-Ethylhexyl hydrogen phthalate
MONO-2-ETHYLHEXYL PHTHALATE
Mono-(2-ethylhexyl)phthalate
Monoethylhexyl phthalate
BAR 1
DTXSID2025680
phthalic acid, 2-ethylhexyl ester
FU2EWB60RT
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9889 98.89%
Caco-2 + 0.7044 70.44%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.9141 91.41%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8936 89.36%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8238 82.38%
P-glycoprotein inhibitior - 0.8882 88.82%
P-glycoprotein substrate - 0.8281 82.81%
CYP3A4 substrate - 0.6234 62.34%
CYP2C9 substrate + 0.5942 59.42%
CYP2D6 substrate - 0.8985 89.85%
CYP3A4 inhibition - 0.8714 87.14%
CYP2C9 inhibition - 0.7751 77.51%
CYP2C19 inhibition - 0.8092 80.92%
CYP2D6 inhibition - 0.8522 85.22%
CYP1A2 inhibition - 0.7541 75.41%
CYP2C8 inhibition - 0.7296 72.96%
CYP inhibitory promiscuity - 0.8502 85.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7023 70.23%
Carcinogenicity (trinary) Non-required 0.5873 58.73%
Eye corrosion - 0.9552 95.52%
Eye irritation + 0.9047 90.47%
Skin irritation - 0.8554 85.54%
Skin corrosion - 0.9914 99.14%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6742 67.42%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.5823 58.23%
skin sensitisation - 0.6556 65.56%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.5855 58.55%
Mitochondrial toxicity - 0.9500 95.00%
Nephrotoxicity + 0.6115 61.15%
Acute Oral Toxicity (c) III 0.8214 82.14%
Estrogen receptor binding + 0.5326 53.26%
Androgen receptor binding + 0.6471 64.71%
Thyroid receptor binding - 0.6854 68.54%
Glucocorticoid receptor binding - 0.6902 69.02%
Aromatase binding - 0.8514 85.14%
PPAR gamma + 0.8368 83.68%
Honey bee toxicity - 0.9793 97.93%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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 97.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.95% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.80% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.21% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.72% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 87.73% 98.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.38% 95.50%
CHEMBL1907 P15144 Aminopeptidase N 85.85% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.30% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.15% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.17% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 81.14% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.08% 85.94%

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.
Aquilaria malaccensis
Aquilaria sinensis
Polygonum perfoliatum

Cross-Links

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PubChem 20393
NPASS NPC153053
LOTUS LTS0047134
wikiData Q26841225