alpha-Chlorohydrin

Details

• Internal ID: f6cc21c4-6d2e-4145-8a71-a14200b66654
• Taxonomy: Organohalogen compounds > Halohydrins > Chlorohydrins
• IUPAC Name: 3-chloropropane-1,2-diol
• SMILES (Canonical): C(C(CCl)O)O
• SMILES (Isomeric): C(C(CCl)O)O
• InChI: InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
• InChI Key: SSZWWUDQMAHNAQ-UHFFFAOYSA-N
• Popularity: 1,771 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₇ClO₂
• Molecular Weight: 110.54 g/mol
• Exact Mass: 110.0134572 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.42
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 96-24-2
• 3-Chloropropane-1,2-diol
• alpha-Chlorohydrin
• Chlorodeoxyglycerol
• Epibloc
• Glycerol alpha-monochlorohydrin
• 1,2-Propanediol, 3-chloro-
• Chloropropanediol
• a-chlorohydrin
• 3-Chloropropanediol
• 3-Chloropropylene glycol
• Glycerol chlorohydrin
• Glyceryl chloride
• 1-Chloro-2,3-dihydroxypropane
• 1-Chloropropane-2,3-diol
• alpha-Chlorohydrine
• Chlorohydrin
• Monochlorohydrin
• 3-MCPD
• 1-Chloro-2,3-propanediol
• Glycerin epichlorohydrin
• Glycerol 3-chlorohydrin
• 2,3-Dihydroxypropyl chloride
• 1-Chloro-1-deoxyglycerol
• alpha-Monochlorohydrin
• 3-CHLORO-1,2-DIHYDROXYPROPANE
• 1,2-Dihydroxy-3-chloropropane
• 3-Chloro-1,2-propylene glycol
• Glyceryl alpha-chlorohydrin
• Glyceryl-alpha-chlorohydrin
• u 5897
• (RS)-3-chloro-1,2-propanediol
• .alpha.-Chlorohydrin
• Glycerin alpha-monochlorhydrin
• (+/-)-3-Chloro-1,2-propanediol
• 3-Monochloro-1,2-propanediol
• 3-Monochloropropane-1,2-diol
• 1,2-Propanediol, 3-dichloro-
• (+-)-2,3-Dihydroxychloropropane
• 3-Chloro-1,2-propandiol
• a-Monochlorohydrin
• beta,beta'-Dihydroxyisopropyl chloride
• U-5897
• Chloropropylene glycol
• a-Glycerol chlorohydrin
• Chloro-1,2-propanediol
• Chloro-1,2-dihydroxypropane
• QGS78A3T6P
• 3-chloro-propane-1,2-diol
• Glycerine alpha-monochlorohydrin
• C3H7ClO2
• DTXSID4020664
• Glycerin .alpha.-monochlorhydrin
• CHEBI:18721
• Chlorhydrin
• Monochlorhydrin
• DTXCID00664
• Caswell No. 214A
• Ekorod A
• CAS-96-24-2
• CCRIS 4607
• HSDB 2052
• EINECS 202-492-4
• UN2689
• 3-MCDP
• UNII-QGS78A3T6P
• EPA Pesticide Chemical Code 117101
• BRN 0635684
• AI3-11200
• U5897
• MFCD00004712
• (S)-( )-3-Chloro-1,2-propanediol
• CHLOROHYDRIN-
• .alpha.-Monochlorohydrine
• 3-chloro1,2-propanediol
• alpha-Glycerol chlorohydrin
• Glycerol a-monochlorohydrin
• (+/-)-alpha-chlorohydrin
• EC 202-492-4
• 3-chloro-1,2-propan-diol
• Glycerol alpha -chlorohydrin
• Glyceryl alpha -chlorohydrin
• 3-Chloropropandiol-(1,2)
• 3-chloro-1,2-propane diol
• 3-chloro-1,2-propane-diol
• SCHEMBL19213
• 3-Dichloro-1,2-Propanediol
• 4-01-00-02484 (Beilstein Handbook Reference)
• Glycerol .alpha.-chlorohydrin
• Glyceryl .alpha.-chlorohydrin
• MLS000028887
• Glycerin alpha -monochlorhydrin
• .ALPHA.-MONOCHLOROHYDRIN
• DL-.ALPHA.-CHLOROHYDRIN
• Glycerol-alpha -monochlorohydrin
• CHEMBL3185949
• 3-CHLORO-1,2-PROANDIOL
• Glycerol-.alpha.-monochlorohydrin
• racemic 3-chloro-1,2-propanediol
• .ALPHA.-CHLOROHYDRIN [MI]
• 3-chloro-1,2-dihydroxy-n-propane
• AMY21866
• BCP31835
• Tox21_202262
• Tox21_302959
• AKOS000121375
• AKOS016370740
• (.+/-.)-2,3-Dihydroxychloropropane
• SB44720
• UN 2689
• .ALPHA.-CHLOROHYDRIN, (+/-)-
• NCGC00249201-01
• NCGC00256557-01
• NCGC00259811-01
• SMR000059152
• VS-02932
• (+/-)-2,3-DIHYDROXYCHLOROPROPANE
• (+/-)-3-Chloro-1,2-propanediol, 98%
• .beta.,.beta.'-Dihydroxyisopropyl chloride
• (S)-ACETYLTHIO-3-PHENYLPROPIONICACID
• FT-0605055
• FT-0605261
• 3-Chloropropane-1,2-diol;Chlorodeoxyglycerol
• EN300-21131
• C18676
• Q223066
• 3-CHLOROPROPYLENE GLYCOL. EPIBLOC (PESTCON)
• (+/-)-3-Chloro-1,2-propanediol, analytical standard
• 3-Chloro-1,2-propanediol 100 microg/mL in Acetonitrile
• 3-Chloro-1,2-propanediol 100 microg/mL in Ethyl acetate
• (+/-)-3-Chloro-1,2-propanediol, purum, >=98.0% (GC)
• Glycerol alpha-monochlorohydrin [UN2689] [Keep away from food]

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9626	96.26%
Caco-2	-	0.7563	75.63%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6366	63.66%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9667	96.67%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9499	94.99%
P-glycoprotein inhibitior	-	0.9837	98.37%
P-glycoprotein substrate	-	0.9887	98.87%
CYP3A4 substrate	-	0.7350	73.50%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7717	77.17%
CYP3A4 inhibition	-	0.9358	93.58%
CYP2C9 inhibition	-	0.8961	89.61%
CYP2C19 inhibition	-	0.7792	77.92%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.6567	65.67%
CYP2C8 inhibition	-	0.9965	99.65%
CYP inhibitory promiscuity	-	0.9434	94.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5621	56.21%
Carcinogenicity (trinary)	Non-required	0.7092	70.92%
Eye corrosion	+	0.7626	76.26%
Eye irritation	+	0.9628	96.28%
Skin irritation	+	0.6644	66.44%
Skin corrosion	-	0.7198	71.98%
Ames mutagenesis	+	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6772	67.72%
Micronuclear	-	0.9668	96.68%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5282	52.82%
Acute Oral Toxicity (c)	I	0.7711	77.11%
Estrogen receptor binding	-	0.8806	88.06%
Androgen receptor binding	-	0.9296	92.96%
Thyroid receptor binding	-	0.8237	82.37%
Glucocorticoid receptor binding	-	0.8518	85.18%
Aromatase binding	-	0.8650	86.50%
PPAR gamma	-	0.8890	88.90%
Honey bee toxicity	-	0.7928	79.28%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.9778	97.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.16%	97.29%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.46%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.85%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	80.01%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 7290
• LOTUS: LTS0138203
• wikiData: Q223066