UCSF

ZINC00968254

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 8 Yes

Popular Name: P-xylene P-xylene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 106-42-3 , 1330-20-7 , 25493-13-4 , 41051-88-1 , 589-90-2 , 623-25-6

Other Names:

"Xylenes, 98.5% [ACS reagent]"

(RS)-1-[4-(Trifluoromethyl)Phenyl]Ethylamine [15996-84-6]

1,1,1,3,3,3-Hexafluoro-2-(4-Vinylphenyl)Propan-2-Ol [122056-08-0]

1,3-dimethylbenzene; AI3-02209-X; BRN 1901563; Benzene, dimethyl-; CCRIS 903; Caswell No. 906; Dimethylbenzene; Dimethylbenzene (mixed isomers); Dimethylbenzenes; EINECS 215-535-7; EPA Pesticide Chemical Code 086802; HSDB 4500; Ksylen [Polish]; LS-767; Me

1,4-Bis(2,2,2-Trifluoroethoxy)Benzene[66300-61-6]

1,4-Bis(Difluoromethyl)Benzene; (a,a,a,a-Tetrafluor-p-xylene[369-54-0]

1,4-Bis(Trifluoromethyl)Benzene[433-19-2]; (a,a,a,a,'a,a',-Hexafluoro-p-xylene)

1,4-Dimethylbenzene

1,4-Dimethylbenzene; 1,4-xylene; 4-methyltoluene; 4-xylene; Benzene, 1,4-dimethyl-; bmse000834; p-Methyltoluene; p-dimethylbenzene; p-xylene; para-xylene

1,4-Dimethylbenzene; 1,4-Xylene; 4-Xylene; AI3-52255; Benzene, 1,4-dimethyl-; Benzene, p-dimethyl-; CCRIS 910; Chromar; EINECS 203-396-5; HSDB 136; LS-397; NSC 72419; P-XYLENE; P-Xylol; Scintillar; UN1307; Xylene, p-; Xylene, p-isomer; p-Dimethylbenzene

1,4-Dimethylbenzene; 106-42-3; C06756; p-Methyltoluene; p-Xylene

1,4-dimethylbenzene; 106-42-3; CPD-1422; p-xylene; para-xylene

1,4-Dimethylbenzene;1,4-Dimethylbenzol;1,4-xylene;4-methyltoluene;p-dimethylbenzene;p-Methyltoluene;p-Xylol;para-xylene

1,4-Dimethylbenzol; 4-methyltoluene; 4-xylene; p-Xylol; p-dimethylbenzene; para-xylene

1,4-Dimethylcyclohexane, mixture of cis and trans

1-(Bromodifluoromethyl)-4-(Difluoromethyl)Benzene

1H,1H,-Pentafluoropropyl-4-Toluene Sulfonate

2,2,3,3,4,4-Heptafluorobutyl-4-Toluene Sulfonate

2,2-Difluoroethyl p-Toluenesulfonate; (2,2-Difluoroethyl tasylate)

2,3,5,6-Tetrafluoro-p-Xylene ; (1,4-Dimethyltetrafluorobenzene)

2-(Trifluoromethoxy)Benzamide[127979-74-2]

2-[4-(Trifluoromethoxy)Phenyl]Malonaldehyde

2-[4-(Trifluoromethyl)Phenyl]Malonaldehyde; (2-(4-Trifluoromethylphenyl)malondialdehyde)

4'-(Trifluoromethyl)Phenacryl Bromide [383-53-9] ; (2-Bromo-4'-(trifluoromethyl)acetophenone)

4-(1,1,2,2-Tetrafluoroethoxy)Toluene [1737-11-7]

4-(2-Aminoethyl)Benzenesulfonyl Fluoride [30827-99-7]; (AEBSF.HCl)

4-(Bromodifluoromethyl)-1-(Difluoromethyl)Benzene

4-(Difluoromethoxy)Benzyl Alcohol

4-(Difluoromethoxy)Benzylamine

4-(Difluoromethoxy)Phenylacetonitrile

4-(Difluoromethoxy)Toluene [1583-83-1]

4-(Trifluoromethoxy)Benzaldoxime[150162-39-3]

4-(Trifluoromethoxy)Benzeneboronic Acid [139301-27-2]

4-(Trifluoromethoxy)Benzenesulfonamide [1513-45-7]

4-(Trifluoromethoxy)Benzenesulfonyl Chloride [94108-56-2]

4-(Trifluoromethoxy)Benzotrifluoride [80258-33-9]

4-(Trifluoromethoxy)Benzyl Alcohol [1736-74-9]

4-(Trifluoromethoxy)Benzyl Bromide [50824-05-0]

4-(Trifluoromethoxy)Benzyl Chloride[65796-00-1]

4-(Trifluoromethoxy)Benzylamine [93919-56-3]

4-(Trifluoromethoxy)Ethylaminobenzene[175278-20-3]; (N-Ethyl-4-(trifluoromethoxy)aniline)

4-(Trifluoromethoxy)Phenyl Methyl Suldide [2546-45-4] ; (4-(Trifluoromethoxy)thioanisole)

4-(Trifluoromethoxy)Phenylacetic Acid [4315-07-5]

4-(Trifluoromethoxy)Phenylacetonitrile[49561-96-8]

4-(Trifluoromethoxy)Toluene [706-27-4]

4-(Trifluoromethyl)Acetanilide[349-97-3]; (4-Acetamidobenzotrifluoride)

4-(Trifluoromethyl)Benzal Chloride [82510-98-3]; (4-(Dichloromethyl)benzotrifluoride)

4-(Trifluoromethyl)Benzenesulfonyl Chloride [2991-42-6]

4-(Trifluoromethyl)Phenyl Acetate

4-(Trifluoromethyl)Phenylhydrazine Hydrochloride [2923-56-0]

4-(Trifluoromethyl)Phenylhydrazine [368-90-1]

4-(Trifluoromethyl)Urethane; (Ethyl4-(Trifluoromethyl)carbanilate)

4-(Trifluoromethylthio)Benzyl Bromide[21101-63-3]

4-(Trifluoromethylthio)Phenyl Acetonitrile

4-(Trifluoromethylthio)Phenylacetic Acid

4-Methylbenzotrifluoride [6140-17-6]; (4-(Trifluoromethyl)toluene)

4-Toluenesulfonyl Fluoride [455-16-3]; (Tosyl fluoride)

CHEBI:25832; CHEBI:45248; CHEBI:10633

Dimethylbenzene (mixed isomers);Dimethylbenzenes;Except p-xylene, mixed or all isomers;M & p-Xylene;M-,p-,O-Xylene;Methyl toluene;Methyltoluene;Mixed or all isomersexcept p -Xylene;Mixed or all isomersexcept p-Xylene;Mixed xylenes;O-,m-,p-Xylene;Socal aqu

Dimethylbenzene,coking by-products;Xylene,coking b

Dimethylbenzene,coking by-products;Xylene,coking by-products

MFCD00008556

MFCD00037699

MFCD00077264

MFCD11501987

N-Methyl-4-(Trifluoromethoxy)Aniline [41419-59-4]

p-Xylene (1mg/ml in Methanol) [for Water Analysis]

p-Xylene Dichloride

p-Xylene [Tag Closed Flash Point Check Fluid]

p-Xylene, 99%

p-Xylene, 99%, for HPLC

p-Xylene, 99%, for spectroscopy, scintillation grade

p-Xylene, 99%, pure

p-Xylene, 99+%, extra pure

P-XYLENE-ALPHA,ALPHA,ALPHA,ALPHA',ALPHA',ALPHA'-D6

p-Xylene-d{10}

p-Xylene-d{10}, 99%(Isotopic)

P-XYLENE-α,α,α,α',α',α'-D6

Para-Xylene

ScintiLene

Xylene

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 5.84 -2.02 0 0 0 0 106.168 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 12-13? Alfa-Aesar
Melting_Point 12-13° Alfa-Aesar
Mp [°C] 13 Acros Organics
Boiling_Point 137-138? Alfa-Aesar
Boiling_Point 137-138° Alfa-Aesar
BP [°C] 138 Acros Organics
BP 139 TCI
ALOGPS_SOLUBILITY 2.01e-01 g/l DrugBank-experimental
Patent Database Links EP0781775; EP0982300; EP1046635; EP1422213; EP1454899; EP1604975; EP1611877; EP1707204; EP1842848; EP1878724; EP1914226; US2003022931; US2003236406; US2005119349; US2005154057; US2005192337; US2006014814; US2006094736; US2007203221; US2007219141; WO200501 ChEBI
H phrase H332: Harmful if inhaled Acros Organics
H phrase H332: Harmful if inhaled; H312: Harmful in contact with skin; H315: Causes skin irritation; H226: Flammable liquid and vapor; H304: May be fatal if swallowed and enters airways Acros Organics
UniProt Database Links MEPA_PSEPU; MEPB_PSEPU; MEPC_PSEPU; MEXA_PSEAE; MEXB_PSEAE; OPRM_PSEAE; TSAM1_COMTE ChEBI
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P210: Keep away from heat Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R20/21: Harmful by inhalation and in contact with skin.; R38: Irritating to skin.; R65: Harmful: may cause lung damage if swallowed. Acros Organics
Target RAC-alpha serine/threonine-protein kinase(P31749) Herbal Ingredients Targets
S phrase S25: Avoid contact with eyes. Acros Organics
PUBCHEM_PATENT_ID US4314807; US4362528 IBM Patent Data
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 4900 0.93 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 39.8107171 1.29 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 39.8107171 1.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.