4-Chlorophenol

Details

• Internal ID: c9883665-db14-4e06-808d-188695c5edda
• Taxonomy: Benzenoids > Phenols > Halophenols > Chlorophenols > P-chlorophenols
• IUPAC Name: 4-chlorophenol
• SMILES (Canonical): C1=CC(=CC=C1O)Cl
• SMILES (Isomeric): C1=CC(=CC=C1O)Cl
• InChI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChI Key: WXNZTHHGJRFXKQ-UHFFFAOYSA-N
• Popularity: 4,397 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₅ClO
• Molecular Weight: 128.55 g/mol
• Exact Mass: 128.0028925 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• p-Chlorophenol
• 106-48-9
• parachlorophenol
• Phenol, 4-chloro-
• 4-Hydroxychlorobenzene
• Phenol, p-chloro-
• 4-Chlorphenol
• Applied 3-78
• 4-Monochlorophenol
• p-Chlorophenic acid
• p-Chlorfenol
• 4-Chloro-1-hydroxybenzene
• DTXSID1021871
• NSC-2877
• 3DLC36A01X
• DTXCID201871
• CHEBI:28078
• NSC2877
• para-monochlorophenol
• RefChem:522013
• 203-402-6
• p-Chlorfenol [Czech]
• 4-chloro-phenol
• MFCD00002318
• NSC 2877
• Parachlorophenol (JAN/USP)
• NCGC00090814-01
• p-Chlorophenol, liquid [UN2021] [Keep away from food]
• p-Chlorophenol, solid [UN2020] [Keep away from food]
• Parachlorophenol [USP]
• CAS-106-48-9
• CCRIS 642
• HSDB 1414
• EINECS 203-402-6
• UNII-3DLC36A01X
• 4chlorophenol
• p-chloro-phenol
• AI3-19422
• para-chlorophenol
• parachloro phenol
• 4-chloro phenol
• 4CH
• p-Chlorophenol, solid
• Busulfan Impurity 19
• p-Chlorophenol, liquid
• Spectrum_000939
• Spectrum2_000968
• Spectrum3_000539
• Spectrum4_000468
• Spectrum5_001228
• WLN: QR DG
• 4-ClC6H4OH
• bmse000461
• EC 203-402-6
• 4-Chlorophenol, >=99%
• P-CHLOROPHENOL [MI]
• SCHEMBL28864
• BSPBio_002157
• KBioGR_000916
• KBioSS_001419
• MLS002454432
• BIDD:ER0011
• CHEMBL57053
• DivK1c_000310
• PARACHLOROPHENOL [JAN]
• SCHEMBL132518
• SCHEMBL159979
• SCHEMBL263568
• SPECTRUM1500460
• SPBio_000975
• PARACHLOROPHENOL [HSDB]
• PARACHLOROPHENOL [VANDF]
• 4-CHLORPHENOL [WHO-DD]
• PARACHLOROPHENOL [MART.]
• BDBM36299
• HMS500P12
• KBio1_000310
• KBio2_001419
• KBio2_003987
• KBio2_006555
• KBio3_001657
• PARACHLOROPHENOL [USP-RS]
• NINDS_000310
• HMS1920F08
• HMS2091N08
• HMS2230B13
• HMS3373O02
• Pharmakon1600-01500460
• Tox21_111028
• Tox21_201704
• Tox21_302860
• 2,4-D TP3
• CCG-40184
• MSK9303-100M
• NSC757263
• SBB040864
• STL194293
• 4-Chlorophenol, for synthesis, 98%
• AKOS000118967
• MSK9303-1000M
• Tox21_111028_1
• DB13154
• FC11718
• NSC-757263
• RP10020
• IDI1_000310
• PARACHLOROPHENOL [USP MONOGRAPH]
• NCGC00090814-02
• NCGC00090814-03
• NCGC00090814-04
• NCGC00090814-05
• NCGC00090814-07
• NCGC00256497-01
• NCGC00259253-01
• 4-Chlorophenol 10 microg/mL in Methanol
• SMR001252242
• 4-Chlorophenol 100 microg/mL in Methanol
• SBI-0051474.P003
• DB-028832
• 4-Chlorophenol, puriss., >=99.0% (GC)
• CS-0005709
• NS00010414
• ST50214454
• EN300-19291
• 4-Chlorophenol Solution in Methanol, 100ug/mL
• C02124
• D00149
• 4-Chlorophenol Solution in Methanol, 1000ug/mL
• 4-Chlorophenol(Discontinued,See C4X-145519)
• AB00052066_06
• 4-Chlorophenol, PESTANAL(R), analytical standard
• SR-05000001691
• Q2179668
• SR-05000001691-1
• BRD-K40992116-001-05-5
• BRD-K40992116-001-09-7
• F0001-0124
• Z104473434
• InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8
• Parachlorophenol, United States Pharmacopeia (USP) Reference Standard

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.9627	96.27%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8116	81.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9309	93.09%
P-glycoprotein inhibitior	-	0.9866	98.66%
P-glycoprotein substrate	-	0.9964	99.64%
CYP3A4 substrate	-	0.6811	68.11%
CYP2C9 substrate	-	0.6786	67.86%
CYP2D6 substrate	-	0.7100	71.00%
CYP3A4 inhibition	-	0.8865	88.65%
CYP2C9 inhibition	-	0.8593	85.93%
CYP2C19 inhibition	-	0.5475	54.75%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	+	0.7071	70.71%
CYP2C8 inhibition	-	0.5846	58.46%
CYP inhibitory promiscuity	-	0.8250	82.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5304	53.04%
Carcinogenicity (trinary)	Non-required	0.6201	62.01%
Eye corrosion	+	0.9877	98.77%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9678	96.78%
Skin corrosion	+	0.9814	98.14%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8615	86.15%
Micronuclear	-	0.8218	82.18%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.9263	92.63%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.7382	73.82%
Acute Oral Toxicity (c)	III	0.8508	85.08%
Estrogen receptor binding	-	0.7405	74.05%
Androgen receptor binding	-	0.6492	64.92%
Thyroid receptor binding	-	0.7893	78.93%
Glucocorticoid receptor binding	-	0.8858	88.58%
Aromatase binding	-	0.8306	83.06%
PPAR gamma	-	0.7024	70.24%
Honey bee toxicity	-	0.9279	92.79%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.8804	88.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	90.00%	98.35%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.46%	85.00%
CHEMBL3401	O75469	Pregnane X receptor	86.84%	94.73%
CHEMBL3194	P02766	Transthyretin	83.90%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.96%	90.00%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 4684
• NPASS: NPC38459