Dithioerythritol

Details

• Internal ID: caf3cbd1-a680-4e9f-8a18-b8ad7a97e66b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
• IUPAC Name: (2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol
• InChI: InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+
• InChI Key: VHJLVAABSRFDPM-ZXZARUISSA-N
• Popularity: 2,565 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀O₂S₂
• Molecular Weight: 154.30 g/mol
• Exact Mass: 154.01222190 g/mol
• Topological Polar Surface Area (TPSA): 42.50 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.43
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• 6892-68-8
• 1,4-Dithioerythritol
• 2,3-Butanediol, 1,4-dimercapto-, (2R,3S)-rel-
• Dithioerythreitol
• (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
• (2R,3S)-1,4-disulfanylbutane-2,3-diol
• erythro-1,4-Dimercapto-2,3-butanediol
• R4SVL81GQI
• CHEBI:17456
• DTXSID40884341
• (2R*,3S*)-1,4-dimercapto-2,3-butanediol
• 2,3-Butanediol, 1,4-dimercapto-, (R*,S*)-
• RefChem:135200
• GlyTouCan:G15985JF
• DTXCID801023788
• G15985JF
• 229-998-8
• DTE
• (2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol
• MFCD00063750
• 1,4-Dithioerythritol (DTE)
• trans-1,4-Dimercaptobutane-2,3-diol
• Cleland's Reagent;DTE
• DTU
• rel-(2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol
• ERYTHRITOL, 1,4-DITHIO-
• 2,3-Dihydroxy-1,4-dithiolbutane
• EINECS 229-998-8
• BRN 1719756
• erythro-2,3-Dihydroxy-1,4-butanedithiol
• (R*,S*)-1,4-Dimercapto-2,3-butanediol
• (R*,S*)-1,4-Dimercaptobutane-2,3-diol
• UNII-R4SVL81GQI
• SCHEMBL78921
• 3-01-00-02359 (Beilstein Handbook Reference)
• 1,4-Dithioerythritol, 99%
• AC1L976K
• orb1706204
• CHEMBL1232391
• 2,3-Dihydroxy-1,4-butanedithiol
• DTT
• 1,4-Dithioerythritol, >=99.0%
• 3591AH
• MSK158500
• AKOS015902817
• DB01692
• FD07041
• FS-4113
• BC676855
• Dithioerythreitol, Molecular biology grade
• HY-15916
• SY059434
• 1,4-Dithioerythritol, >=99.0% (RT)
• 1,4-Dithioerythritol, BioXtra, >=99.0%
• D1320
• NS00070540
• (2R*,3S*)-1,4-dimercaptobutane-2,3-diol
• (2R,3S)-rel-1,4-Dimercapto-2,3-butanediol
• (2S,3R)-1,4-bis(sulfanyl)butane-2,3-diol
• C00950
• D-8100
• D89833
• M02711
• 2,3-Butanediol, 1,4-dimercapto-, (theta,S)-
• ERYTHRO-1,4,-DIMERCAPTO-2,3-BUTANEDIOL
• 1,4-Dithioerythritol, BioUltra, >=99.0% (RT)
• Q412701
• I14-19508
• 1,4-Dithioerythritol, BioReagent, for molecular biology, >=99.0%
• erythro-2,3-Dihydroxy-1,4-dithiolbutane; erythro-1,4-Dimercapto-2,3-butanediol; DTE
• erythro-2,3-Dihydroxy-1,4-dithiolbutane; erythro-1,4-Dimercapto-2,3-butanediol;FD07041

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7127	71.27%
Caco-2	-	0.8141	81.41%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5643	56.43%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9692	96.92%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9593	95.93%
P-glycoprotein inhibitior	-	0.9802	98.02%
P-glycoprotein substrate	-	0.9911	99.11%
CYP3A4 substrate	-	0.8308	83.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7398	73.98%
CYP3A4 inhibition	-	0.9652	96.52%
CYP2C9 inhibition	-	0.8991	89.91%
CYP2C19 inhibition	-	0.8794	87.94%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	-	0.7392	73.92%
CYP2C8 inhibition	-	0.9935	99.35%
CYP inhibitory promiscuity	-	0.9050	90.50%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6216	62.16%
Eye corrosion	+	0.4838	48.38%
Eye irritation	+	0.7688	76.88%
Skin irritation	+	0.8011	80.11%
Skin corrosion	-	0.6771	67.71%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7574	75.74%
Micronuclear	-	0.9068	90.68%
Hepatotoxicity	+	0.6372	63.72%
skin sensitisation	+	0.8879	88.79%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6579	65.79%
Acute Oral Toxicity (c)	II	0.3911	39.11%
Estrogen receptor binding	-	0.8920	89.20%
Androgen receptor binding	-	0.9060	90.60%
Thyroid receptor binding	-	0.8722	87.22%
Glucocorticoid receptor binding	-	0.7557	75.57%
Aromatase binding	-	0.8644	86.44%
PPAR gamma	-	0.8394	83.94%
Honey bee toxicity	-	0.8338	83.38%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.9370	93.70%

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	86.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%

Plants that contains it

• Camptotheca acuminata

Cross-Links

• PubChem: 439352
• NPASS: NPC160772