Iodoform

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	47109ef7-4813-4182-be91-bf8092b0ecca
Taxonomy	Organohalogen compounds > Alkyl halides > Halomethanes > Trihalomethanes
IUPAC Name	iodoform
SMILES (Canonical)	C(I)(I)I
SMILES (Isomeric)	C(I)(I)I
InChI	InChI=1S/CHI3/c2-1(3)4/h1H
InChI Key	OKJPEAGHQZHRQV-UHFFFAOYSA-N
Popularity	4,406 references in papers

Physical and Chemical Properties

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Molecular Formula	CHI₃
Molecular Weight	393.73 g/mol
Exact Mass	393.7212 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	2.70
Atomic LogP (AlogP)	2.58
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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Triiodomethane

75-47-8

Methane, triiodo-

Carbon triiodide

Jodoform

Trijodmethane

CHI3

Dezinfekt V

Iodoformum

NCI-C04568

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.6223	62.23%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5446	54.46%
OATP2B1 inhibitior	-	0.8749	87.49%
OATP1B1 inhibitior	+	0.9772	97.72%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.9857	98.57%
P-glycoprotein substrate	-	0.9972	99.72%
CYP3A4 substrate	-	0.8561	85.61%
CYP2C9 substrate	-	0.7594	75.94%
CYP2D6 substrate	-	0.7827	78.27%
CYP3A4 inhibition	-	0.9513	95.13%
CYP2C9 inhibition	-	0.8429	84.29%
CYP2C19 inhibition	-	0.8189	81.89%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.5807	58.07%
CYP2C8 inhibition	-	0.9953	99.53%
CYP inhibitory promiscuity	-	0.8853	88.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6751	67.51%
Carcinogenicity (trinary)	Non-required	0.6683	66.83%
Eye corrosion	-	0.9401	94.01%
Eye irritation	+	0.9703	97.03%
Skin irritation	+	0.9143	91.43%
Skin corrosion	-	0.7914	79.14%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7925	79.25%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.8729	87.29%
skin sensitisation	+	0.7813	78.13%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.6985	69.85%
Acute Oral Toxicity (c)	II	0.7686	76.86%
Estrogen receptor binding	-	0.9015	90.15%
Androgen receptor binding	-	0.9514	95.14%
Thyroid receptor binding	-	0.8496	84.96%
Glucocorticoid receptor binding	-	0.8744	87.44%
Aromatase binding	-	0.9023	90.23%
PPAR gamma	-	0.9011	90.11%
Honey bee toxicity	-	0.5446	54.46%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.7128	71.28%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	12589.3 nM	Potency	via CMAUP
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	31622.8 nM	Potency	via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	39810.7 nM 39810.7 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	39810.7 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Ainsliaea dissecta

Platycarphella carlinoides

Pulicaria dysenterica

Uncaria homomalla