Fosfonochlorin

Details

• Internal ID: 02720f55-7cef-4e9a-8f73-0be4b2ad0c56
• Taxonomy: Organic acids and derivatives > Organic phosphonic acids and derivatives > Organic phosphonic acids
• IUPAC Name: (2-chloroacetyl)phosphonic acid
• InChI: InChI=1S/C2H4ClO4P/c3-1-2(4)8(5,6)7/h1H2,(H2,5,6,7)
• InChI Key: WNRQTPHCNDLIOO-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂H₄ClO₄P
• Molecular Weight: 158.48 g/mol
• Exact Mass: 157.9535733 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.07
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• (2-chloroacetyl)phosphonic acid
• 89699-33-2
• 131711-04-1
• Fosfonochlorin
• Chloroacetylphosphonate
• SCHEMBL7763364
• DTXSID20927326
• AKOS006273464

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8873	88.73%
Caco-2	-	0.7427	74.27%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8727	87.27%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9529	95.29%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9423	94.23%
P-glycoprotein inhibitior	-	0.9721	97.21%
P-glycoprotein substrate	-	0.9715	97.15%
CYP3A4 substrate	-	0.6786	67.86%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	-	0.9246	92.46%
CYP2C9 inhibition	-	0.8994	89.94%
CYP2C19 inhibition	-	0.8780	87.80%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.8943	89.43%
CYP2C8 inhibition	-	0.9918	99.18%
CYP inhibitory promiscuity	-	0.9872	98.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5829	58.29%
Carcinogenicity (trinary)	Non-required	0.6140	61.40%
Eye corrosion	+	0.6471	64.71%
Eye irritation	+	0.8076	80.76%
Skin irritation	-	0.6020	60.20%
Skin corrosion	+	0.8911	89.11%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8012	80.12%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7831	78.31%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7641	76.41%
Acute Oral Toxicity (c)	III	0.7416	74.16%
Estrogen receptor binding	-	0.8390	83.90%
Androgen receptor binding	-	0.8954	89.54%
Thyroid receptor binding	-	0.8374	83.74%
Glucocorticoid receptor binding	-	0.8276	82.76%
Aromatase binding	-	0.8330	83.30%
PPAR gamma	-	0.7601	76.01%
Honey bee toxicity	-	0.7934	79.34%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.4167	41.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	88.38%	94.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.94%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.55%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.84%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131412
• LOTUS: LTS0272871
• wikiData: Q82901947