Cyclohexanecarboxylic acid

Details

• Internal ID: a2546242-ef08-4613-84e0-0d7160714651
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: cyclohexanecarboxylic acid
• InChI: InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
• InChI Key: NZNMSOFKMUBTKW-UHFFFAOYSA-N
• Popularity: 1,090 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₂
• Molecular Weight: 128.17 g/mol
• Exact Mass: 128.083729621 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 98-89-5
• Hexahydrobenzoic acid
• Carboxycyclohexane
• Cyclohexanoic acid
• Cyclohexylcarboxylic acid
• Benzoic acid, hexahydro-
• Cyclohexylmethanoic acid
• Cyclohexylformic acid
• Cyclohexancarbonsaeure
• Cyclohexanecarboxylicacid
• FEMA No. 3531
• Cyclohexane-1-carboxylate
• Cyclohexane-carboxylic acid
• 26764-36-3
• Cyclohexadienecarboxylicacid
• H9VKD9VL18
• NSC-452
• MFCD00001461
• Cyclohexanecarboxylic acid, lead salt
• CYCLOHEXANE CARBOXYLIC ACID
• NSC 452
• 50825-29-1
• cyclohexyl carboxylic acid
• EINECS 202-711-3
• UNII-H9VKD9VL18
• EPA Pesticide Chemical Code 112603
• BRN 0970529
• naphthenoic acid
• AI3-01854
• EINECS 256-790-4
• hexahydro-benzoic acid
• cyclohexane caboxylic acid
• Cyclohexanecarboxylic acid, lead salt (1:?)
• cyclo-hexanecarboxylic acid
• cycloh exanecarboxylic acid
• cyclohexancarbonsäure
• bmse000546
• bmse000603
• 4-Cyclohexylcarboxylic acid
• EC 202-711-3
• 1-cyclohexanecarboxylic acid
• 4-cyclohexanecarboxylic acid
• SCHEMBL6501
• 1-cyclohexyl-carboxylic acid
• SAMPL4, O6
• cyclohexane-1-carboxylic acid
• cyclohexane-4-carboxylic acid
• 4-09-00-00016 (Beilstein Handbook Reference)
• NSC452
• DTXSID8059180
• CHEBI:36096
• Cyclohexanecarboxylic acid, 98%
• FEMA 3531
• NZNMSOFKMUBTKW-UHFFFAOYSA-
• 7549-42-0 (calcium salt)
• BDBM197305
• CS-D1501
• HY-Y1373
• STR02844
• s6279
• AKOS000119768
• L-N-METHYLEPHEDRINEHYDROCHLORIDE
• CYCLOHEXANECARBOXYLIC ACID [MI]
• SB40629
• CYCLOHEXANECARBOXYLIC ACID [FHFI]
• Cyclohexanecarboxylic acid, >=98%, FG
• CYCLOHEXANECARBOXYLIC ACID [USP-RS]
• AM20070525
• FT-0624186
• Cyclohexanecarboxylic acid, analytical standard
• EN300-19834
• C09822
• P17799
• A845921
• Cyclohexanecarboxylic acid, purum, >=97.0% (GC)
• J-520156
• Q5198713
• F2191-0111
• Z104475698
• 3,4-dichloro-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]benzamide
• Cyclohexanecarboxylic acid, United States Pharmacopeia (USP) Reference Standard
• InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	-	0.7187	71.87%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6580	65.80%
OATP2B1 inhibitior	-	0.8062	80.62%
OATP1B1 inhibitior	+	0.9798	97.98%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9643	96.43%
P-glycoprotein inhibitior	-	0.9908	99.08%
P-glycoprotein substrate	-	0.9942	99.42%
CYP3A4 substrate	-	0.7517	75.17%
CYP2C9 substrate	+	0.6882	68.82%
CYP2D6 substrate	-	0.8605	86.05%
CYP3A4 inhibition	-	0.9720	97.20%
CYP2C9 inhibition	-	0.9019	90.19%
CYP2C19 inhibition	-	0.9521	95.21%
CYP2D6 inhibition	-	0.9719	97.19%
CYP1A2 inhibition	-	0.8581	85.81%
CYP2C8 inhibition	-	0.9799	97.99%
CYP inhibitory promiscuity	-	0.9858	98.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7535	75.35%
Carcinogenicity (trinary)	Non-required	0.6460	64.60%
Eye corrosion	+	0.9820	98.20%
Eye irritation	+	0.9921	99.21%
Skin irritation	+	0.8494	84.94%
Skin corrosion	-	0.8370	83.70%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7015	70.15%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5498	54.98%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5497	54.97%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6403	64.03%
Acute Oral Toxicity (c)	III	0.8192	81.92%
Estrogen receptor binding	-	0.9274	92.74%
Androgen receptor binding	-	0.7462	74.62%
Thyroid receptor binding	-	0.9172	91.72%
Glucocorticoid receptor binding	-	0.8809	88.09%
Aromatase binding	-	0.8175	81.75%
PPAR gamma	-	0.8240	82.40%
Honey bee toxicity	-	0.9822	98.22%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8529	85.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	84.28%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.20%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.97%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	81.40%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	80.73%	83.82%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	80.43%	98.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.17%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 7413
• LOTUS: LTS0004486
• wikiData: Q5198713