1,3-Butanediol

Details

• Internal ID: 3b48a0e1-b424-4d72-b25b-ebe57022ac83
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: butane-1,3-diol
• SMILES (Canonical): CC(CCO)O
• SMILES (Isomeric): CC(CCO)O
• InChI: InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
• InChI Key: PUPZLCDOIYMWBV-UHFFFAOYSA-N
• Popularity: 1,239 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀O₂
• Molecular Weight: 90.12 g/mol
• Exact Mass: 90.068079557 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.25
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Butane-1,3-diol
• 107-88-0
• 1,3-Butylene glycol
• Butylene glycol
• 1,3-Dihydroxybutane
• Methyltrimethylene glycol
• 1,3 Butylene glycol
• 1,3-Butandiol
• beta-Butylene glycol
• 1-Methyl-1,3-propanediol
• (+/-)-1,3-Butanediol
• (RS)-1,3-Butandiol
• 1,3-Butylenglykol
• 1,3-Butanodiol
• .beta.-Butylene glycol
• Caswell No. 128GG
• 1,3-Butandiol [German]
• BD
• 1,3-Butylenglykol [German]
• NSC 402145
• NSC-402145
• HSDB 153
• EINECS 203-529-7
• BUTANEDIOL,1,3-
• UNII-3XUS85K0RA
• BRN 1731276
• 3XUS85K0RA
• (R)-1,3-butanediol
• AI3-11077
• DTXSID8026773
• CHEBI:52683
• NSC6966
• EC 203-529-7
• 0-01-00-00477 (Beilstein Handbook Reference)
• DTXCID306773
• Butane-1,3-diol (Butylene Glycol)
• 1,3-butane diol
• CAS-107-88-0
• 1,3-Butanediol, (R)-
• 1,3-Butanediol, (S)-
• Aliphatic diol
• Jeechem Bugl
• MFCD00064277
• b-Butylene glycol
• 1.3-butanediol
• 1,3 -butanediol
• 1,3-butilenglicol
• MFCD00004554
• 1 3-Dihydroxybutane
• 1,3-Dihidroxibutano
• 3-hydroxy-1-butanol
• Butanediol, 1,3-
• DL-1,3-butanediol
• DL-1 3-Butanediol
• 1 3-Butylene glycol
• Butylene glycol (NF)
• (RS)-13-Butanediol
• (S)-(+)-butanediol
• racemic 1,3-butanediol
• BUTANEDIOL,3-
• (RS)-1,3-butanodiol
• 1,3-butanediol, DL-
• (RS)-1 3-Butanediol
• (RS)-1,3-Butanediol
• Butane- 1, 3- diol
• 1-metil-1,3-propanodiol
• butane - 1,3 - diol
• Niax DP 1022
• (+-)-Butane-13-diol
• Butylene glycol (1,3-)
• 1-Methyl-1 3-propanediol
• (+-)-butano-1,3-diol
• (+/-) 1,3 butandiol
• (+/-)-1,3-butandiol
• 13BGK
• C(CO)C(C)O
• BUTYLENE GLYCOL [II]
• BUTYLENE GLYCOL [INCI]
• (.+/-.)-1,3-Butanediol
• CHEMBL3186475
• WLN: QY1 & 2Q
• 1,3-BUTANEDIOL [HSDB]
• 1,3-BUTANDIOL [WHO-DD]
• 1,3-Butanediol, (.+/-.)-
• 1,3-BUTYLENE GLYCOL [MI]
• NSC-6966
• 1,3-BUTYLENE GLYCOL [FCC]
• Tox21_202408
• Tox21_300085
• 1,3 BUTYLENE GLYCOL [FHFI]
• BBL037424
• BUTANE-1,3-DIOL [USP-RS]
• Butylene Glycol (Butane-1,3-diol)
• HY-77490A
• NSC402145
• STL483070
• AKOS000119043
• DB14110
• LS-2597
• SB44648
• SB44659
• SB83779
• NCGC00247900-01
• NCGC00247900-02
• NCGC00253944-01
• NCGC00259957-01
• SY049450
• 1,3 BUTYLENE GLYCOL, (+/-)-
• (+/-)-1,3-Butanediol, analytical standard
• B0679
• B3770
• CS-0115644
• FT-0605126
• FT-0605294
• FT-0606593
• EN300-19320
• (+/-)-1,3-Butanediol, anhydrous, >=99%
• 1,3-Butanediol 100 microg/mL in Acetonitrile
• C20335
• D10695
• F82621
• Q161496
• (+/-)-1,3-Butanediol, ReagentPlus(R), 99.5%
• J-002028
• (+/-)-1,3-Butanediol, ReagentPlus(R), >=99.0%
• (+/-)-1,3-Butanediol, SAJ first grade, >=98.0%
• (+/-)-1,3-Butanediol, Vetec(TM) reagent grade, 98%
• F8880-3340
• Butane-1,3-diol, United States Pharmacopeia (USP) Reference Standard
• 55251-78-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9650	96.50%
Caco-2	+	0.5222	52.22%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4672	46.72%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.9573	95.73%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9545	95.45%
P-glycoprotein inhibitior	-	0.9847	98.47%
P-glycoprotein substrate	-	0.9621	96.21%
CYP3A4 substrate	-	0.7777	77.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7098	70.98%
CYP3A4 inhibition	-	0.9135	91.35%
CYP2C9 inhibition	-	0.9170	91.70%
CYP2C19 inhibition	-	0.8806	88.06%
CYP2D6 inhibition	-	0.9044	90.44%
CYP1A2 inhibition	-	0.5422	54.22%
CYP2C8 inhibition	-	0.9987	99.87%
CYP inhibitory promiscuity	-	0.9078	90.78%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.7553	75.53%
Eye corrosion	+	0.6964	69.64%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.6212	62.12%
Skin corrosion	-	0.7974	79.74%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7195	71.95%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5511	55.11%
skin sensitisation	-	0.8172	81.72%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9087	90.87%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.4895	48.95%
Acute Oral Toxicity (c)	IV	0.7380	73.80%
Estrogen receptor binding	-	0.9260	92.60%
Androgen receptor binding	-	0.9401	94.01%
Thyroid receptor binding	-	0.8375	83.75%
Glucocorticoid receptor binding	-	0.8979	89.79%
Aromatase binding	-	0.9390	93.90%
PPAR gamma	-	0.9302	93.02%
Honey bee toxicity	-	0.9733	97.33%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.9538	95.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	89.81%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.55%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.58%	97.25%

Plants that contains it

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Conioselinum anthriscoides
• Foeniculum vulgare
• Ligusticum officinale
• Ligusticum striatum

Cross-Links

• PubChem: 7896
• NPASS: NPC88887