Cumene

Details

• Internal ID: e41ca83c-961b-4f14-a99e-81f768076dd8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Cumenes
• IUPAC Name: cumene
• SMILES (Canonical): CC(C)C1=CC=CC=C1
• SMILES (Isomeric): CC(C)C1=CC=CC=C1
• InChI: InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChI Key: RWGFKTVRMDUZSP-UHFFFAOYSA-N
• Popularity: 6,535 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂
• Molecular Weight: 120.19 g/mol
• Exact Mass: 120.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• Isopropylbenzene
• 98-82-8
• 2-Phenylpropane
• (1-Methylethyl)benzene
• Cumol
• Benzene, (1-methylethyl)-
• Isopropylbenzol
• Cumeen
• Isopropilbenzene
• Isopropylbenzeen
• 2-Fenilpropano
• 2-Fenyl-propaan
• Isopropyl-benzol
• Benzene, isopropyl
• Propane, 2-phenyl
• (propan-2-yl)benzene
• Propan-2-ylbenzene
• RCRA waste number U055
• i-propylbenzene
• Cumeen [Dutch]
• (Methylethyl)benzene
• NSC 8776
• Isopropylbenzen
• HSDB 172
• ISOPROPYL BENZENE
• Phenol bottoms
• Isopropylbenzeen [Dutch]
• isopropyl-benzene
• 2-Fenilpropano [Italian]
• 2-Fenyl-propaan [Dutch]
• Isopropyl-benzol [German]
• Isopropilbenzene [Italian]
• 2-Phenyl propane
• 4-isopropylbenzene
• EINECS 202-704-5
• UNII-8Q54S3XE7K
• Benzene, isopropyl-
• 8Q54S3XE7K
• CCRIS 9455
• Propane, 2-phenyl-
• DTXSID1021827
• CHEBI:34656
• AI3-04630
• NSC-8776
• Benzene, 1-methylethyl-
• UN1918
• 68333-89-1
• RCRA waste no. U055
• DTXCID101827
• (1-methylethyl)benzene (cumene)
• EC 202-704-5
• CUMENE (IARC)
• CUMENE [IARC]
• CUMENE (USP-RS)
• CUMENE [USP-RS]
• Isopropylbenzene [UN1918] [Flammable liquid]
• 101316-43-2
• 68411-37-0
• CUMENE (CUMENE HYDROPEROXIDE (80-15-9))
• 2-PHENYLPROPANE-1,1,1,2,3,3,3-D7
• 97732-82-6
• Benzene-1,2,3,4,5-d5,6-[1-(methyl-d3)ethyl-1,2,2,2-d4]-
• 20201-29-0
• MFCD00008881
• cumen
• Cumeno
• 2-phenyl-propane
• 1-Metyletylbenzen
• I-Propyl-Benzene
• 4-isopropyl benzene
• Benzene, i-propyl-
• Propane-2-yl-benzene
• 1-Methylethyl-Benzene
• Benzene,isopropyl cumol
• Cumene, 98%
• CUM (CHRIS Code)
• Isopropyl-benzol(german)
• (1-methylethyl)-benzene
• CUMENE [HSDB]
• 1-(Methylethyl)-benzene
• CUMENE [MI]
• Cumene Cyanides (as CN)
• Benceno, (1-metiletil)-
• Iso-propylbenzene (cumene)
• 1-Methylethylbenzene, 9CI
• Cumene, analytical standard
• Cumene; (Isopropyl benzene)
• MLS002454396
• BIDD:ER0700
• Cumene; (Isopropyl benzene)
• CHEMBL1398949
• ISOPROPYLBENZENE (CUMENE)
• BENZENE,ISOPROPYL CUMOL
• NSC8776
• WLN: 1Y1 & R
• HMS3039J15
• EINECS 269-798-8
• EINECS 270-120-8
• EINECS 309-848-9
• Tox21_202503
• NA1918
• STL282733
• AKOS000269066
• LS-2048
• UN 1918
• CAS-98-82-8
• NCGC00091155-01
• NCGC00260052-01
• SMR001372007
• Cumene, PESTANAL(R), analytical standard
• Isopropylbenzene 10 microg/mL in Methanol
• Isopropylbenzene 100 microg/mL in Methanol
• FT-0624111
• S0652
• EN300-19973
• EC 269-798-8
• Isopropylbenzene [UN1918] [Flammable liquid]
• A858512
• Q410107
• J-520110
• J-660071
• F0001-2320
• Cumene, United States Pharmacopeia (USP) Reference Standard
• InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H
• Cumene, Pharmaceutical Secondary Standard; Certified Reference Material
• 68936-98-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.8985	89.85%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.9571	95.71%
Subcellular localzation	Lysosomes	0.5623	56.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9667	96.67%
OATP1B3 inhibitior	+	0.9657	96.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9305	93.05%
P-glycoprotein inhibitior	-	0.9889	98.89%
P-glycoprotein substrate	-	0.9859	98.59%
CYP3A4 substrate	-	0.8185	81.85%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.7071	70.71%
CYP3A4 inhibition	-	0.9675	96.75%
CYP2C9 inhibition	-	0.9321	93.21%
CYP2C19 inhibition	-	0.9627	96.27%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	-	0.7806	78.06%
CYP2C8 inhibition	-	0.9956	99.56%
CYP inhibitory promiscuity	-	0.8545	85.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5164	51.64%
Carcinogenicity (trinary)	Warning	0.5044	50.44%
Eye corrosion	+	0.9962	99.62%
Eye irritation	+	0.9910	99.10%
Skin irritation	+	0.9023	90.23%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6955	69.55%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	+	0.9448	94.48%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.9175	91.75%
Nephrotoxicity	-	0.5935	59.35%
Acute Oral Toxicity (c)	III	0.7768	77.68%
Estrogen receptor binding	-	0.9551	95.51%
Androgen receptor binding	-	0.8400	84.00%
Thyroid receptor binding	-	0.8633	86.33%
Glucocorticoid receptor binding	-	0.9226	92.26%
Aromatase binding	-	0.8854	88.54%
PPAR gamma	-	0.9125	91.25%
Honey bee toxicity	-	0.9340	93.40%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.9073	90.73%
Fish aquatic toxicity	+	0.9223	92.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	92.85%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.18%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.67%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.09%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.98%	91.11%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.60%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	82.08%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.79%	93.56%

Plants that contains it

• Justicia patentiflora
• Panax notoginseng
• Vaccinium corymbosum

Cross-Links

• PubChem: 7406
• NPASS: NPC135924
• ChEMBL: CHEMBL1398949
• LOTUS: LTS0107830
• wikiData: Q410107