UCSF

ZINC00968282

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: O-xylene O-xylene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 56004-61-6 , 95-47-6

Other Names:

"o-Xylene, 99%"

(RS)-1-[2-Trifluoromethyl)Phenyl]Ethylamine

1,2-Dimethylbenzene

1,2-Dimethylbenzene; 1,2-Dimethylbenzol; 1,2-Xylene; 2-Xylene; 3,4-Xylene; BENZENE,1,2-DIMETHYL; Benzene, dimethyl-, chloromethylated; Benzene, o-dimethyl-; ORTHO-XYLENE; OXE; Xylene, o-; Xylene, o-isomer; benzene, 1,2-dimethyl-; bmse000526; o-Methyltolue

1,2-Dimethylbenzene; 1,2-Xylene; 2-Xylene; 3,4-Xylene; AI3-08197; Benzene, 1,2-dimethyl-; Benzene, o-dimethyl-; CCRIS 905; EINECS 202-422-2; HSDB 134; LS-1976; NSC 60920; O-XYLENE; UN1307; Xylene, o-; o-Dimethylbenzene; o-Methyltoluene; o-Xylene [UN1307]

1,2-dimethylbenzene; CPD-1421; o-xylene; ortho-xylene

1,2-dimethylbenzene;1,2-Dimethylbenzol;1,2-xylene;2-xylene;3,4-xylene;o-Dimethylbenzene;o-Methyltoluene;o-Xylol;ORTHO-XYLENE

1,2-Dimethylbenzol; 1,2-dimethylbenzene; 2-xylene; 3,4-xylene; o-Xylol

2-(Difluoromethoxy)Benzyl Alcohol

2-(Difluoromethoxy)Benzylamine

2-(Difluoromethoxy)Bromide [85684-64-6]

2-(Methylamino)Benzotrifluoride [14925-10-1]

2-(Trifluoromethoxy)Acetanilide[344-62-7]; (2-Acetamidobenzotrifluoride)

2-(Trifluoromethoxy)Benzeneboronic Acid

2-(Trifluoromethoxy)Benzenesulfonamide

2-(Trifluoromethoxy)Benzenesulfonyl Chloride [103008-51-1]

2-(Trifluoromethoxy)Benzyl Alcohol [175278-07-6]

2-(Trifluoromethoxy)Benzyl Bromide [198649-68-2]

2-(Trifluoromethoxy)Benzylamine[175205-64-8]

2-(Trifluoromethoxy)Ethylaminobenzene [175278-25-8]; (N-Ethyl-2-(trifluoromethoxy)aniline)

2-(Trifluoromethoxy)Phenylacetic Acid [220239-67-8]

2-(Trifluoromethoxy)Phenylacetonitrile [137218-25-8]

2-(Trifluoromethoxy)Phenylsocyanate [182500-26-1]

2-(Trifluoromethyl)Benzeneboronic Acid [1423-27-4]

2-(Trifluoromethyl)Benzenesulfonyl Chloride [776-04-5]

2-(Trifluoromethyl)Benzyl Chloride [402-72-2]; (2(Dichloromethyl)benzotrifluoride)

2-(Trifluoromethyl)Phenylacetic Acid [3038-48-0]

2-(Trifluoromethyl)Phenylhydrazine Hydrochloride [3107-34-4]

2-(Trifluoromethyl)Phenylhydrazine [365-34-4]

2-(Trifluoromethyl)Styrene[395-45-9]

2-(Trifluoromethylthio)Benzyl Bromide

2-(Trifluoromethylthio)Phenyl Acetonitrile

2-Methylbenzotrifluoride [13620-19-8]; (3-(Trifluoromethyl)toluene)

2-Tetrafluoroethoxytoluene [42145-66-4]

95-47-6; C07212; o-Dimethylbenzene; o-Methyltoluene; o-Xylene

CHEBI:44697; CHEBI:10611; CHEBI:25623

MFCD00008519

MFCD00037698

N-Methyl-2-(Trifluoromethoxy)Aniline [175278-04-3]

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

o-Xylene, 99%

o-Xylene, 99%, Extra Dry, AcroSeal§4

o-Xylene, 99%, pure

o-Xylene, HPLC Grade

o-Xylene, HPLC Grade, 96% min

o-Xylene, Spectrophotometric Grade

o-Xylene, Spectrophotometric Grade, 96% min

o-Xylene-d{10}

o-Xylene-d{10}, 98+% (Isotopic)

Ortho-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) 2.79 5.72 -2.14 0 0 0 0 106.168 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 25 Acros Organics
Melting_Point 25? Alfa-Aesar
Melting_Point 25° Alfa-Aesar
Melting_Point 142? Alfa-Aesar
Melting_Point 142° Alfa-Aesar
BP [°C] 143 - 145 Acros Organics
Boiling_Point 143-145? Alfa-Aesar
Boiling_Point 143-145° Alfa-Aesar
BP 145 TCI
ALOGPS_SOLUBILITY 2.05e-01 g/l DrugBank-experimental
Target Activator of 90 kDa heat shock protein ATPase homolog 1(O95433)&Transcription factor p65(Q04206) Herbal Ingredients Targets
Patent Database Links EP0781775; EP0796853; EP0853977; EP0906783; EP0985648; EP1063222; EP1116720; EP1422213; EP1454899; EP1604975; EP1705167; US2003236406; US2004077725; US2005119349; US2005154057; US2005192337; US2005288330; US2006014814; US2006148892; US2007219141; WO200503 ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H332: Harmful if inhaled; H312: Harmful in contact with skin; H226: Flammable liquid and vapor; H304: May be fatal if swallowed and enters airways Acros Organics
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
S phrase S25: Avoid contact with eyes. Acros Organics
UniProt Database Links TMOS_PSEME; TODS_PSEPT ChEBI
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 10 1.40 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 10 1.40 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.