Trimethylbenzene

Details

• Internal ID: 4a43b3a5-c480-4b5f-9021-b8c8146f4c29
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1,2,3-trimethylbenzene
• SMILES (Canonical): CC1=C(C(=CC=C1)C)C
• SMILES (Isomeric): CC1=C(C(=CC=C1)C)C
• InChI: InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
• InChI Key: FYGHSUNMUKGBRK-UHFFFAOYSA-N
• Popularity: 1,556 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: 3.60
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 526-73-8
• Hemimellitene
• Trimethylbenzene
• Hemellitol
• Hemimellitol
• Benzene, 1,2,3-trimethyl-
• Benzene, trimethyl-
• Methylxylene
• 25551-13-7
• Trimethyl benzene
• TRIMETHYLBENZENES
• NSC 5167
• 1,2,3-Trimethylbenzene, 90.5%
• EINECS 208-394-8
• UNII-ZK4R7UPH6R
• ZK4R7UPH6R
• 1,2,3-trimethyl-benzene
• BRN 1903410
• Trimethylbenzene, 1,2,3-
• CCRIS 8145
• DTXSID8047769
• CHEBI:34037
• HSDB 6830
• HSDB 7551
• NSC-5167
• EINECS 247-099-9
• 1,3-Trimethylbenzene
• Hemimellitene, 90.5%
• Benzene,2,3-trimethyl-
• 1,2,3-Trimethylbenzene 100 microg/mL in Methanol
• 4-05-00-01007 (Beilstein Handbook Reference)
• WLN: 1R B1 C1
• 1,3-Trimethylbenzene, 90.5%
• Benceno, trimetil-
• 1,2,3-trimethylbenzol
• 1,2,3-Trimetilbenceno
• 1,2,3-TrimethyIbenzene
• 1, 2, 3-Trimethylbenzene
• HEMIMELLITENE [HSDB]
• BIDD:ER0517
• Trimethylbenzene (all isomers)
• CHEMBL1797279
• DTXCID7027750
• UNII-A3F3279Q14
• NSC5167
• 1,2,3-TRIMETHYL BENZENE
• AMY25707
• NSC65599
• Tox21_303868
• 1,2,3-TMB
• MFCD00008520
• NSC-65599
• AKOS009031505
• 1,2,3-Trimethylbenzene (>90per cent)
• NCGC00357131-01
• CAS-526-73-8
• LS-32254
• LS-32255
• 1,2,3-Trimethylbenzene, analytical standard
• FT-0606232
• T0468
• EN300-19373
• 1,2,3-Trimethylbenzene, technical grade, 90%
• A829196
• Q4352416
• W-105806
• F0001-1357
• Z104473658
• InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.9427	94.27%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.9286	92.86%
Subcellular localzation	Mitochondria	0.5629	56.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9747	97.47%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8728	87.28%
P-glycoprotein inhibitior	-	0.9894	98.94%
P-glycoprotein substrate	-	0.9576	95.76%
CYP3A4 substrate	-	0.7949	79.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.9374	93.74%
CYP2C9 inhibition	-	0.9261	92.61%
CYP2C19 inhibition	-	0.8939	89.39%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.6775	67.75%
CYP2C8 inhibition	-	0.9534	95.34%
CYP inhibitory promiscuity	-	0.6329	63.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Warning	0.5220	52.20%
Eye corrosion	+	0.9721	97.21%
Eye irritation	+	0.9942	99.42%
Skin irritation	+	0.9313	93.13%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	+	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7309	73.09%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.9035	90.35%
skin sensitisation	+	0.9512	95.12%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5660	56.60%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	-	0.9371	93.71%
Androgen receptor binding	-	0.9468	94.68%
Thyroid receptor binding	-	0.8110	81.10%
Glucocorticoid receptor binding	-	0.8653	86.53%
Aromatase binding	-	0.8626	86.26%
PPAR gamma	-	0.9183	91.83%
Honey bee toxicity	-	0.9915	99.15%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9604	96.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.67%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.32%	98.95%
CHEMBL258	P06239	Tyrosine-protein kinase LCK	80.62%	94.56%

Plants that contains it

• Allium ampeloprasum
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Arachis hypogaea
• Artemisia argyi
• Artemisia montana
• Artemisia princeps
• Crataegus pinnatifida
• Ferula fukanensis
• Ferulago nodosa
• Liquidambar orientalis
• Seriphidium herba-alba
• Vitis vinifera

Cross-Links

• PubChem: 10686
• NPASS: NPC226259
• LOTUS: LTS0010470
• wikiData: Q4352416