N-Nitrosomorpholine

Details

• Internal ID: f11ae998-ea8a-4e1e-8c61-1fc2479e91a3
• Taxonomy: Organoheterocyclic compounds > Oxazinanes > Morpholines
• IUPAC Name: 4-nitrosomorpholine
• InChI: InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
• InChI Key: ZKXDGKXYMTYWTB-UHFFFAOYSA-N
• Popularity: 1,115 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈N₂O₂
• Molecular Weight: 116.12 g/mol
• Exact Mass: 116.058577502 g/mol
• Topological Polar Surface Area (TPSA): 41.90 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.00
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 59-89-2
• 4-Nitrosomorpholine
• Nitrosomorpholine
• Morpholine, 4-nitroso-
• NMOR
• N-Nitrosomorpholin
• Morpholine, N-nitroso-
• NCI-C02164
• DTXSID4021056
• 3L25FO7FN7
• NSC-139
• DTXCID001056
• NSC139
• CHEBI:76326
• RefChem:164021
• 627-564-6
• N-Nitrosomorfolin
• 4-Nitroso-morpholine
• NSC 139
• N-Nitrosomorfolin [Czech]
• CAS-59-89-2
• N-Nitrosomorpholin [German]
• 67587-56-8
• CCRIS 473
• 4-Nitrosomorpholine 0.1 mg/ml in Methanol
• 4-Nitrosomorpholine 1.0 mg/ml in Methanol
• Molsidomine impurity B
• HSDB 4308
• Molsidomine EP Impurity B
• BRN 0112139
• UNII-3L25FO7FN7
• N-nitroso morpholine
• Molsidomine impurity B CRS
• N-Nitrosomorpholine solution
• WLN: T6N DOTJ ANO
• N-Nitrosomorpholine (NMOR)
• N-Nitrosomorpholine (Standard)
• CHEMBL165908
• orb1303203
• orb3025259
• SCHEMBL1578515
• N-NITROSOMORPHOLINE [MI]
• N-NITROSOMORPHOLINE [HSDB]
• N-NITROSOMORPHOLINE [IARC]
• Tox21_202132
• Tox21_302867
• EBC-44171
• MFCD00039710
• MSK4918-100M
• STL301087
• AKOS015903272
• MSK4918-1000M
• HY-131123R
• NCGC00249174-01
• NCGC00256343-01
• NCGC00259681-01
• BS-17191
• FN182145
• SY052130
• DB-053489
• HY-131123
• CS-0128913
• N0466
• NS00010254
• C19283
• N-Nitrosomorpholine 100 microg/mL in Methanol
• N-Nitrosomorpholine; Molsidomine EP Impurity B
• T72681
• EN300-7323775
• Nitrosomorpholine; 4-Nitrosomorpholine; NSC 139
• F546097
• N-Nitrosomorpholine Solution in Methanol, 100_g/mL
• N-Nitrosomorpholine Solution in Methanol, 1000_g/mL
• Q22138414
• Z1255360497
• Molsidomine impurity B, European Pharmacopoeia (EP) Reference Standard

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9799	97.99%
Caco-2	+	0.8917	89.17%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5512	55.12%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9774	97.74%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9728	97.28%
P-glycoprotein inhibitior	-	0.9911	99.11%
P-glycoprotein substrate	-	0.9899	98.99%
CYP3A4 substrate	-	0.7166	71.66%
CYP2C9 substrate	-	0.8245	82.45%
CYP2D6 substrate	-	0.7377	73.77%
CYP3A4 inhibition	-	0.9854	98.54%
CYP2C9 inhibition	-	0.8132	81.32%
CYP2C19 inhibition	-	0.8274	82.74%
CYP2D6 inhibition	-	0.8953	89.53%
CYP1A2 inhibition	-	0.7216	72.16%
CYP2C8 inhibition	-	0.9948	99.48%
CYP inhibitory promiscuity	-	0.9570	95.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Danger	0.7385	73.85%
Eye corrosion	-	0.8456	84.56%
Eye irritation	+	0.9711	97.11%
Skin irritation	-	0.6290	62.90%
Skin corrosion	-	0.8706	87.06%
Ames mutagenesis	+	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6271	62.71%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.8072	80.72%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.8672	86.72%
Acute Oral Toxicity (c)	II	0.7382	73.82%
Estrogen receptor binding	-	0.8997	89.97%
Androgen receptor binding	-	0.9140	91.40%
Thyroid receptor binding	-	0.8581	85.81%
Glucocorticoid receptor binding	-	0.8395	83.95%
Aromatase binding	-	0.7911	79.11%
PPAR gamma	-	0.8779	87.79%
Honey bee toxicity	-	0.6619	66.19%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.9343	93.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.34%	83.82%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.97%	94.66%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.75%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.67%	85.14%
CHEMBL230	P35354	Cyclooxygenase-2	81.32%	89.63%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 6046
• LOTUS: LTS0138855
• wikiData: Q22138414