Propylene Glycol

Details

• Internal ID: 01387646-a9f9-41ca-b1f3-50dba0da6ba3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
• IUPAC Name: propane-1,2-diol
• SMILES (Canonical): CC(CO)O
• SMILES (Isomeric): CC(CO)O
• InChI: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
• InChI Key: DNIAPMSPPWPWGF-UHFFFAOYSA-N
• Popularity: 15,756 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₈O₂
• Molecular Weight: 76.09 g/mol
• Exact Mass: 76.052429494 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.64
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 1,2-propanediol
• propane-1,2-diol
• 57-55-6
• 1,2-Propylene glycol
• 1,2-dihydroxypropane
• 2-Hydroxypropanol
• Isopropylene glycol
• Methylethyl glycol
• Methylethylene glycol
• Monopropylene glycol
• Dowfrost
• Sirlene
• Trimethyl glycol
• alpha-Propyleneglycol
• 2,3-Propanediol
• Propylene Glycol USP
• Solargard P
• Solar Winter BAN
• dl-Propylene glycol
• DL-1,2-Propanediol
• Ucar 35
• 1,2-Propylenglykol
• (RS)-1,2-Propanediol
• FEMA No. 2940
• (+-)-1,2-Propanediol
• Sentry Propylene Glycol
• PG 12
• Caswell No. 713
• Kilfrost ABC-S
• (+-)-Propylene glycol
• alpha-Propylene glycol
• General lube
• Kollisolv pg
• CCRIS 5929
• HSDB 174
• 1,2 Propanediol
• (+/-)-1,2-propanediol
• All purpose lubricant
• AI3-01898
• 1,2-Propylenglykol [German]
• NSC 69860
• HOCH2CH(OH)Me
• MeCH(OH)CH2OH
• EPA Pesticide Chemical Code 068603
• CHEBI:16997
• Propyleneglycolum
• .alpha.-Propylene glycol
• CH3CH(OH)CH2OH
• HOCH2CH(OH)CH3
• 1,2-(RS)-Propanediol
• Ins no.1520
• propylene glycerol
• Propylene glycol (solvent)
• 1,2-propandiol
• EINECS 200-338-0
• 1000PG
• NSC-69860
• SDM No. 27
• 1,2-propane-diol
• Ins-1520
• UNII-6DC9Q167V3
• BRN 1340498
• L-1,2-propanediol
• PROPANEDIOL-
• 6DC9Q167V3
• Propylene glycol dl-form
• S-(+)-Propylene glycol
• MFCD00064272
• propylenglycol
• Propylene glycol [USP:JAN]
• Propylene glycol [USAN:JAN]
• DTXSID0021206
• 1,2-Propanediol (8CI,9CI)
• 1,2-PDO
• E-1520
• EC 200-338-0
• (2RS)-PROPANE-1,2-DIOL
• 3-01-00-02142 (Beilstein Handbook Reference)
• NSC69860
• 1, 2-propanediol
• 123120-98-9
• LS-1391
• NCGC00090739-02
• ( inverted exclamation markA)-1,2-Propanediol
• Prolugen
• 4254-16-4
• PROPYLENE GLYCOL (II)
• PROPYLENE GLYCOL [II]
• propylene-glycol
• DTXCID901206
• Propan-1,2-Diol
• Ilexan P
• PROPYLENE GLYCOL (MART.)
• PROPYLENE GLYCOL [MART.]
• 1,2-(RS)-Propanediol; 1,2-Dihydroxypropane; 1,2-Propylene glycol
• Propylene Glycol (Propane-1,2-diol)
• PROPYLENE GLYCOL (EP MONOGRAPH)
• PROPYLENE GLYCOL [EP MONOGRAPH]
• Glycol, Propylene
• CAS-57-55-6
• PROPYLENE GLYCOL (USP MONOGRAPH)
• PROPYLENE GLYCOL [USP MONOGRAPH]
• GLYCEROL IMPURITY C (EP IMPURITY)
• GLYCEROL IMPURITY C [EP IMPURITY]
• 1,2-propane diol
• ()-1,2-propanediol
• Propilenoglicol
• Propylenglykol
• Propyless
• Propylenglycolum
• Metiletilenglicol
• Propyleeniglykoli
• MFCD00004539
• MFCD00066248
• Glicol propilenico
• Glikol propylenowy
• Nybrine NFP
• 1,2-propanodiol
• 1-2-propanediol
• 1.2-propanediol
• Adeka PG
• 2 3-Propanediol
• 2-Dihydroxypropanol
• 1,2 -propanediol
• Methyl Ethyl Glycol
• 1,2-Hydroxypropane
• ProGlyc 55
• Sirlene/Former use/
• 1,2-propyleneglycol
• PG-T (glycol)
• Propane-1,2-glycol
• 1 2-Dihydroxypropane
• 1,2-Dihidroxipropano
• alpha-beta-Dioxypropan
• Methyl ethylene glycol
• DL-1 2-Propanediol
• 1 2-Propylene glycol
• Propylene glycol (TN)
• racemic propylene glycol
• PPG (CHRIS Code)
• (RS)-12-Propanediol
• racemic 1,2-propanediol
• PG-T
• (RS)-1,2-propanodiol
• 1,2-(RS)-propanodiol
• 1,2-glicol de propileno
• (+-)-12-Propanediol
• 1 2-(RS)-Propanediol
• Propane- 1, 2- diol
• Safewing MP-I 1938
• DSSTox_CID_1206
• JEFFCOOL P150
• Propylene Glycol 50/50
• Safewing MP-IV 2001
• (+-)-1,2-propanodiol
• bmse000302
• Epitope ID:161748
• propane - 1,2 - diol
• (+-)-glicol de propileno
• propylene glycol cefatrizine
• 1,2-Propanediol, cyclized
• DSSTox_RID_78594
• Propylene glycol, FCC, FG
• DSSTox_GSID_27863
• Adeka Propylene Glycol PG-P
• MLS001055394
• PROPYLENE GLYCOL [MI]
• WLN: QY1&1Q
• Propylene Glycol Reagent Grade
• PROPYLENE GLYCOL [FCC]
• PROPYLENE GLYCOL [JAN]
• CHEMBL286398
• GR12
• Propylene glycol (JP17/USP)
• 1,2-Propanediol, ACS reagent
• PROPYLENE GLYCOL [FHFI]
• PROPYLENE GLYCOL [HSDB]
• PROPYLENE GLYCOL [INCI]
• PROPYLENE GLYCOL [VANDF]
• (.+/-.)-1,2-Propanediol
• Propane-1,2-diol - particulates
• PROPYLENE GLYCOL [USP-RS]
• PROPYLENE GLYCOL [WHO-DD]
• PROPYLENE GLYCOL [WHO-IP]
• HMS3039O11
• Propylene Glycol (Fragrance Grade)
• Propylene Glycol, Industrial Grade
• 1,2-Propanediol, LR, >=99%
• BCP23677
• CRB71005
• HY-Y0921
• NSC35747
• NSC35748
• NSC35749
• EINECS 291-996-8
• Tox21_111003
• Tox21_201812
• Tox21_300006
• Tox21_301441
• 1,2-Propanediol, USP, 99.5%
• BBL011472
• DC 403
• NSC-35747
• NSC-35748
• NSC-35749
• STL146584
• 1,2-Propanediol, analytical standard
• 1,2-Propanediol, puriss., 99.5%
• AKOS000121049
• AKOS016355793
• PROPYLENE GLYCOL DL-FORM [MI]
• Propylene glycol; (1,2-Propanediol)
• DB01839
• Propylene glycol; (1,2-Propanediol)
• SB44656
• SB44657
• Poly(propylene glycol) average Mn 400
• PROPYLENEGLYCOLUM [WHO-IP LATIN]
• USEPA/OPP Pesticide Code: 068603
• NCGC00090739-01
• NCGC00090739-03
• NCGC00090739-04
• NCGC00254159-01
• NCGC00255183-01
• NCGC00259361-01
• Poly(propylene glycol) average Mn 2000
• Poly(propylene glycol) average Mn 4000
• 1,2-Propanediol, ReagentPlus(R), 99%
• 90529-63-8
• BP-21014
• E490
• SMR000677948
• SY003769
• SY003770
• CAS-25322-69-4
• PROPYLENE GLYCOL (SOLVENT) [VANDF]
• 1,2-Propanediol, ACS reagent, >=99.5%
• 1,2-Propanediol, ReagentPlus(R), >=99%
• CS-0015917
• E1520
• FT-0605030
• FT-0605236
• FT-0606483
• P0485
• S6258
• EN300-21726
• 1,2-Propanediol, analytical reference material
• 1,2-Propanediol, tested according to Ph.Eur.
• C00583
• D00078
• 1,2-Propanediol 100 microg/mL in Acetonitrile
• 1,2-Propanediol, p.a., ACS reagent, 99.5%
• 1,2-Propanediol, SAJ first grade, >=99.0%
• 1,2-Propanediol, SAJ special grade, >=99.0%
• 1,2-Propanediol, Vetec(TM) reagent grade, 98%
• Propane-1,2-diol - total vapour and particulates
• Propylene Glycol, meets USP testing specifications
• Q161495
• J-502273
• F1908-0071
• Z106938868
• 1,2-Propanediol, puriss. p.a., ACS reagent, >=99.5% (GC)
• Propylene glycol, British Pharmacopoeia (BP) Reference Standard
• Propylene glycol, European Pharmacopoeia (EP) Reference Standard
• Propylene glycol, United States Pharmacopeia (USP) Reference Standard
• 1,2-Propanediol, meets analytical specification of Ph. Eur., BP, USP, >=99.5%
• Propylene glycol, Pharmaceutical Secondary Standard; Certified Reference Material
• 63625-56-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9657	96.57%
Caco-2	-	0.7228	72.28%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5057	50.57%
OATP2B1 inhibitior	-	0.8641	86.41%
OATP1B1 inhibitior	+	0.9662	96.62%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9590	95.90%
P-glycoprotein inhibitior	-	0.9876	98.76%
P-glycoprotein substrate	-	0.9872	98.72%
CYP3A4 substrate	-	0.8327	83.27%
CYP2C9 substrate	-	0.8370	83.70%
CYP2D6 substrate	-	0.7713	77.13%
CYP3A4 inhibition	-	0.9599	95.99%
CYP2C9 inhibition	-	0.9388	93.88%
CYP2C19 inhibition	-	0.8969	89.69%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.7858	78.58%
CYP2C8 inhibition	-	0.9985	99.85%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6217	62.17%
Carcinogenicity (trinary)	Non-required	0.7445	74.45%
Eye corrosion	+	0.8715	87.15%
Eye irritation	+	0.9197	91.97%
Skin irritation	-	0.6179	61.79%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7789	77.89%
Micronuclear	-	0.9168	91.68%
Hepatotoxicity	+	0.5088	50.88%
skin sensitisation	-	0.8382	83.82%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.5606	56.06%
Acute Oral Toxicity (c)	IV	0.6282	62.82%
Estrogen receptor binding	-	0.9496	94.96%
Androgen receptor binding	-	0.9522	95.22%
Thyroid receptor binding	-	0.8564	85.64%
Glucocorticoid receptor binding	-	0.9165	91.65%
Aromatase binding	-	0.9117	91.17%
PPAR gamma	-	0.9125	91.25%
Honey bee toxicity	-	0.9808	98.08%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	1.0000	100.00%
Fish aquatic toxicity	-	0.9694	96.94%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	5011.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.62%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	86.92%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.40%	97.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.19%	85.14%

Plants that contains it

• Centella asiatica
• Vitis vinifera

Cross-Links

• PubChem: 1030
• NPASS: NPC114270
• ChEMBL: CHEMBL286398