3-Chlorophenol

Details

• Internal ID: 2de262e1-5b01-480f-9d92-0a4cb82acb6d
• Taxonomy: Benzenoids > Phenols > Halophenols > Chlorophenols > M-chlorophenols
• IUPAC Name: 3-chlorophenol
• SMILES (Canonical): C1=CC(=CC(=C1)Cl)O
• SMILES (Isomeric): C1=CC(=CC(=C1)Cl)O
• InChI: InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
• InChI Key: HORNXRXVQWOLPJ-UHFFFAOYSA-N
• Popularity: 875 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: 2.50
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 108-43-0
• m-Chlorophenol
• Phenol, 3-chloro-
• Phenol, m-chloro-
• 3-Hydroxychlorobenzene
• m-Chlorophenic acid
• meta-Chlorophenol
• 3-Chloro-1-hydroxybenzene
• DTXSID4024800
• Z2Z7M2FTAD
• CHEBI:38855
• NSC-59700
• DTXCID004800
• m-monochlorophenol
• meta-monochlorophenol
• RefChem:93526
• 203-582-6
• 3-Chloro-Phenol
• NSC 59700
• MFCD00002256
• CHEMBL41172
• Chlorophenol, m-
• 3CH
• CCRIS 641
• HSDB 1413
• EINECS 203-582-6
• UNII-Z2Z7M2FTAD
• m-chloro-phenol
• AI3-23961
• 3-chloro phenol
• m-Chlorophenol, solid
• m-Chlorophenol, liquid
• 1li3
• 3-Chlorophenol, 98%
• WLN: QR CG
• M-CHLOROPHENOL [MI]
• SCHEMBL49772
• UN 2020 (Salt/Mix)
• UN 2021 (Salt/Mix)
• SCHEMBL157957
• SCHEMBL323923
• 3-CHLOROPHENOL [HSDB]
• SCHEMBL1027851
• SCHEMBL1028088
• SCHEMBL5868263
• SCHEMBL29395743
• NSC59700
• Tox21_200833
• BDBM50167952
• MSK9302-100A
• SBB061136
• STL183823
• AKOS000118748
• CS-W020573
• DB01957
• PS-6042
• NCGC00091698-01
• NCGC00091698-02
• NCGC00258387-01
• CAS-108-43-0
• PD008270
• 3-Chlorophenol 100 microg/mL in Methanol
• DB-040829
• NS00001752
• ST51047192
• EN300-19378
• D95297
• 3-Chlorophenol, PESTANAL(R), analytical standard
• F121000
• 3-Chlorophenol Solution in Acetonitrile, 100_g/mL
• Q3973362
• F0001-0169
• m-Chlorophenol, solid [UN2020] [Keep away from food]
• Z104473668
• m-Chlorophenol, liquid [UN2021] [Keep away from food]
• InChI=1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.9340	93.40%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8116	81.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9400	94.00%
P-glycoprotein inhibitior	-	0.9866	98.66%
P-glycoprotein substrate	-	0.9790	97.90%
CYP3A4 substrate	-	0.6360	63.60%
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	-	0.8287	82.87%
CYP inhibitory promiscuity	-	0.8250	82.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5304	53.04%
Carcinogenicity (trinary)	Non-required	0.6201	62.01%
Eye corrosion	+	0.9877	98.77%
Eye irritation	+	0.9958	99.58%
Skin irritation	+	0.9678	96.78%
Skin corrosion	+	0.9814	98.14%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8279	82.79%
Micronuclear	-	0.8218	82.18%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	+	0.9263	92.63%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5262	52.62%
Acute Oral Toxicity (c)	III	0.8508	85.08%
Estrogen receptor binding	-	0.8832	88.32%
Androgen receptor binding	-	0.8833	88.33%
Thyroid receptor binding	-	0.7063	70.63%
Glucocorticoid receptor binding	-	0.9216	92.16%
Aromatase binding	-	0.8983	89.83%
PPAR gamma	-	0.7116	71.16%
Honey bee toxicity	-	0.9716	97.16%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.8200	82.00%
Fish aquatic toxicity	+	0.8804	88.04%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	1584.9 nM; 1584.9 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.62%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	86.05%	96.42%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.62%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.92%	98.95%
CHEMBL3194	P02766	Transthyretin	81.39%	90.71%

Plants that contains it

• Cannabis sativa

Cross-Links

• PubChem: 7933
• NPASS: NPC33756
• ChEMBL: CHEMBL41172