4-Nitrobenzoate

Details

• Internal ID: bd0ef3c9-425f-4257-817f-955b10d51b55
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Nitrobenzoic acids and derivatives
• IUPAC Name: 4-nitrobenzoate
• SMILES (Canonical): C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]
• SMILES (Isomeric): C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1
• InChI Key: OTLNPYWUJOZPPA-UHFFFAOYSA-M
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₄NO₄-
• Molecular Weight: 166.11 g/mol
• Exact Mass: 166.01403261 g/mol
• Topological Polar Surface Area (TPSA): 86.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): -0.04
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 4NBZate
• CHEMBL1762655
• 7227-54-5
• p-nitrophenylformate
• SCHEMBL187708
• DTXSID20403094
• CHEBI:142863
• OTLNPYWUJOZPPA-UHFFFAOYSA-M
• BDBM50340073
• PD013381
• A833662

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9243	92.43%
Caco-2	+	0.9320	93.20%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.9143	91.43%
Subcellular localzation	Mitochondria	0.7344	73.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9044	90.44%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9514	95.14%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9915	99.15%
CYP3A4 substrate	-	0.6525	65.25%
CYP2C9 substrate	-	0.8084	80.84%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	-	0.9742	97.42%
CYP2C9 inhibition	-	0.9420	94.20%
CYP2C19 inhibition	-	0.8576	85.76%
CYP2D6 inhibition	-	0.9641	96.41%
CYP1A2 inhibition	+	0.8794	87.94%
CYP2C8 inhibition	-	0.8767	87.67%
CYP inhibitory promiscuity	-	0.9544	95.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5342	53.42%
Carcinogenicity (trinary)	Non-required	0.4772	47.72%
Eye corrosion	+	0.7410	74.10%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.5229	52.29%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	+	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9498	94.98%
Micronuclear	+	1.0000	100.00%
Hepatotoxicity	+	0.8750	87.50%
skin sensitisation	-	0.7113	71.13%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6909	69.09%
Acute Oral Toxicity (c)	III	0.7202	72.02%
Estrogen receptor binding	-	0.8854	88.54%
Androgen receptor binding	-	0.6584	65.84%
Thyroid receptor binding	-	0.7768	77.68%
Glucocorticoid receptor binding	-	0.8993	89.93%
Aromatase binding	-	0.8497	84.97%
PPAR gamma	-	0.8505	85.05%
Honey bee toxicity	-	0.9815	98.15%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9672	96.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	93.56%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.33%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.94%	99.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.00%	93.81%
CHEMBL4208	P20618	Proteasome component C5	81.25%	90.00%
CHEMBL2069	P21731	Thromboxane A2 receptor	81.04%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	80.27%	83.82%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	80.11%	87.50%

Plants that contains it

• Senna alexandrina

Cross-Links

• PubChem: 4419940
• NPASS: NPC50768