1,4-Dichlorobenzene

Details

• Internal ID: 06c74149-51bd-44f6-83f2-1687891be676
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes > Dichlorobenzenes
• IUPAC Name: 1,4-dichlorobenzene
• InChI: InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
• InChI Key: OCJBOOLMMGQPQU-UHFFFAOYSA-N
• Popularity: 3,494 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₄Cl₂
• Molecular Weight: 147.00 g/mol
• Exact Mass: 145.9690055 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 106-46-7
• p-Dichlorobenzene
• paradichlorobenzene
• Paracide
• Paramoth
• Paranuggets
• Santochlor
• Paradow
• Evola
• Persia-perazol
• Benzene, 1,4-dichloro-
• p-Dichlorobenzol
• para-Dichlorobenzene
• p-Chlorophenyl chloride
• Globol
• Paradi
• p-Dichlorbenzol
• Para crystals
• Dichlorocide
• Di-chloricide
• Paradichlorbenzol
• PDCB
• p-Diclorobenzene
• p-Dichloorbenzeen
• Paradichlorobenzol
• 1,4-Dichloorbenzeen
• 1,4-Dichlor-benzol
• dichloricide
• 1,4-Diclorobenzene
• 1,4-dichloro-benzene
• Parazene
• RCRA waste number U070
• RCRA waste number U071
• RCRA waste number U072
• p-DCB
• NCI-C54955
• 4-Dichlorobenzene
• D149TYB5MK
• DTXSID1020431
• CHEBI:28618
• NSC-36935
• DTXCID30431
• NSC36935
• para-DCB
• 1,4-Dichlor-B
• RefChem:416732
• 203-400-5
• Benzene, p-dichloro-
• Para-zene
• Dichlorobenzene, p-
• Kaydox
• p-Dichlorbenzene
• PDB
• MFCD00000604
• NSC 36935
• Dichlorobenzene, para
• CHEMBL190982
• NCGC00094540-01
• 1,3-Cyclohexadien-5-yne,1,4-dichloro-
• Caswell No. 632
• p-Dichlorbenzol [German]
• p-Dichloorbenzeen [Dutch]
• Paradichlorbenzol [German]
• p-Diclorobenzene [Italian]
• 1,4-chlorobenzene
• CAS-106-46-7
• CCRIS 307
• 1,4-Dichloorbenzeen [Dutch]
• 1,4 dichlorobenzene
• 1,4-Dichlor-benzol [German]
• 1,4-Diclorobenzene [Italian]
• HSDB 523
• EINECS 203-400-5
• RCRA waste no. D027
• RCRA waste no. U072
• UNII-D149TYB5MK
• EPA Pesticide Chemical Code 061501
• diclorobenzene
• AI3-0050
• p-dichlorobenzen
• AI3-00050
• p-dichloro-benzene
• Benzene,4-dichloro-
• Dichlorobenzene, solid
• 1, 4-Dichlorobenzene
• Spectrum_001891
• SpecPlus_000512
• Benzene, 1,4-dichloro-, radical ion(1-)
• Spectrum2_001869
• Spectrum3_000846
• Spectrum4_000686
• Spectrum5_002008
• p-Dichlorbenzol(GERMAN)
• p-Dichloorbenzeen(DUTCH)
• WLN: GR DG
• EC 203-400-5
• p-Diclorobenzene(ITALIAN)
• Dichlorobenzene, p-, solid
• SCHEMBL5191
• SCHEMBL38194
• BSPBio_002431
• KBioGR_001151
• KBioSS_002421
• SPECTRUM330055
• BIDD:ER0278
• DivK1c_006608
• SPBio_001718
• P-DICHLOROBENZENE [MI]
• 1, 4-Dichloorbenzeen(DUTCH)
• 1,4-Dichlor-benzol(GERMAN)
• 1,4-Diclorobenzene(ITALIAN)
• orb1299825
• SCHEMBL3713009
• SCHEMBL5581548
• SCHEMBL6723334
• SCHEMBL11243685
• 1,4-Dichlorobenzene, >=99%
• KBio1_001552
• KBio2_002415
• KBio2_004983
• KBio2_007551
• KBio3_001931
• PARADICHLOROBENZENE [VANDF]
• PARADICHLOROBENZENE [MART.]
• HY-Y0496
• MSK28013
• 1,4-DICHLOROBENZENE [HSDB]
• PARADICHLOROBENZENE [WHO-DD]
• Tox21_111293
• Tox21_200399
• Tox21_300018
• BDBM50159263
• c0593
• CCG-39407
• s6300
• STL445582
• AKOS000120016
• MSK28013-100M
• MSK28013-1000M
• UN 1592
• 1,4-Dichlorobenzene (ACD/Name 4.0)
• NCGC00094540-02
• NCGC00094540-03
• NCGC00094540-04
• NCGC00094540-05
• NCGC00253934-01
• NCGC00257953-01
• 55232-43-4
• DA-69407
• Benzene,1-chloro-4-(chloro-38cl)-(9ci)
• CS-0015284
• D0687
• NS00010822
• S0666
• EN300-19990
• 1,4-Dichlorobenzene 10 microg/mL in Isooctane
• 106-46-7; 25321-22-6(mixedisomers)
• C07092
• G75779
• 1,4-Dichlorobenzene 100 microg/mL in Methanol
• 1,4-Dichlorobenzene 1000 microg/mL in Methanol
• 1,4-Dichlorobenzene, SAJ first grade, >=99.0%
• Q161529
• 1,4-Dichlorobenzene Solution in Methanol, 1000ug/mL
• 1,4-Dichlorobenzene Solution in Methanol, 100ug/mL
• 1,4-Dichlorobenzene, PESTANAL(R), analytical standard
• F0001-0123
• Z104476304
• InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.9640	96.40%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.6448	64.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9749	97.49%
OATP1B3 inhibitior	+	0.9629	96.29%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8336	83.36%
P-glycoprotein inhibitior	-	0.9878	98.78%
P-glycoprotein substrate	-	0.9987	99.87%
CYP3A4 substrate	-	0.7705	77.05%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	-	0.7449	74.49%
CYP3A4 inhibition	-	0.9326	93.26%
CYP2C9 inhibition	-	0.8272	82.72%
CYP2C19 inhibition	-	0.5618	56.18%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	+	0.6741	67.41%
CYP2C8 inhibition	-	0.9388	93.88%
CYP inhibitory promiscuity	-	0.7281	72.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5814	58.14%
Carcinogenicity (trinary)	Non-required	0.6052	60.52%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9971	99.71%
Skin irritation	+	0.9382	93.82%
Skin corrosion	-	0.5578	55.78%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8266	82.66%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.9250	92.50%
skin sensitisation	+	0.9518	95.18%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7149	71.49%
Acute Oral Toxicity (c)	III	0.8654	86.54%
Estrogen receptor binding	-	0.8546	85.46%
Androgen receptor binding	-	0.7598	75.98%
Thyroid receptor binding	-	0.7028	70.28%
Glucocorticoid receptor binding	-	0.8678	86.78%
Aromatase binding	-	0.8388	83.88%
PPAR gamma	-	0.7942	79.42%
Honey bee toxicity	-	0.8415	84.15%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.9500	95.00%
Fish aquatic toxicity	+	0.9643	96.43%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5282	P11509	Cytochrome P450 2A6	17000 nM; 16982.44 nM	IC50; IC50	PMID: 15658857; PMID: 19110342
CHEMBL1293235	P02545	Prelamin-A/C	35481.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	89.25%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	86.54%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.78%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.11%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.13%	86.92%

Plants that contains it

• Capsella bursa-pastoris
• Senna alexandrina

Cross-Links

• PubChem: 4685
• NPASS: NPC18259
• ChEMBL: CHEMBL190982