Isophthalic Acid

Details

• Internal ID: ef44cced-cc9f-472f-9ffe-339f9c060036
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > M-phthalic acid and derivatives
• IUPAC Name: benzene-1,3-dicarboxylic acid
• InChI: InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
• InChI Key: QQVIHTHCMHWDBS-UHFFFAOYSA-N
• Popularity: 1,717 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₆O₄
• Molecular Weight: 166.13 g/mol
• Exact Mass: 166.02660867 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 121-91-5
• Benzene-1,3-dicarboxylic acid
• 1,3-Benzenedicarboxylic acid
• m-Phthalic acid
• m-Benzenedicarboxylic acid
• Acide isophtalique
• Kyselina isoftalova
• DTXSID3021485
• CHEBI:30802
• X35216H9FJ
• NSC-15310
• DTXCID301485
• RefChem:7642
• 204-506-4
• benzene-1,3-dicarboxylate;hydron
• Isophthalate
• m-Dicarboxybenzene
• MFCD00002516
• NSC 15310
• Acide isophtalique [French]
• Kyselina isoftalova [Czech]
• meta-benzenedicarboxylic acid
• HSDB 2090
• EINECS 204-506-4
• BRN 1909332
• AI3-16107
• WLN: QVR CVQ
• 4-09-00-03292 (Beilstein Handbook Reference)
• MLS001075180
• iso-phthalic acid
• 3-Carboxybenzoic acid; Isoterephthalic acid; NSC 15310; m-Benzenedicarboxylic acid
• CAS-121-91-5
• NSC15310
• NCGC00164010-01
• SMR000112097
• isopthalic acid
• UNII-X35216H9FJ
• CCRIS 8899
• 8G0
• 1,3-dicarboxybenzene
• isophthalic acid (IPA)
• Isophthalic acid, 99%
• benzene-1,3-dioic acid
• benzoic acid, 3-carboxy-
• ISOTEREPHTHALIC ACID
• EC 204-506-4
• M-CARBOXYBENZOIC ACID
• Isophthalic acid pound PIA)
• SCHEMBL22462
• 3-CARBOXYBENZOIC ACID
• ISOPHTHALIC ACID [MI]
• SCHEMBL398487
• SCHEMBL490251
• Benzene,1,3-dicarboxylic acid
• orb1705363
• SCHEMBL2779103
• SCHEMBL5665049
• ISOPHTHALIC ACID [HSDB]
• CHEMBL1871181
• HMS2269O09
• AMY30288
• Tox21_200409
• Tox21_300106
• BBL011591
• Isophthalic acid, analytical standard
• SBB060284
• STL163327
• AKOS000119766
• DS-6425
• MSK159290-1000M
• NCGC00164010-02
• NCGC00164010-03
• NCGC00254219-01
• NCGC00257963-01
• BP-21126
• HY-21323
• DB-208285
• CS-0020265
• I0155
• NS00002404
• ST50824886
• EN300-19753
• C22203
• F240952
• Isophthalic acid Solution in Methanol, 1000ug/mL
• Q415253
• Z104475158
• 26776-13-6
• InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9092	90.92%
Caco-2	+	0.6034	60.34%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8711	87.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9821	98.21%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9678	96.78%
P-glycoprotein inhibitior	-	0.9876	98.76%
P-glycoprotein substrate	-	0.9939	99.39%
CYP3A4 substrate	-	0.8611	86.11%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8854	88.54%
CYP3A4 inhibition	-	0.9792	97.92%
CYP2C9 inhibition	-	0.9846	98.46%
CYP2C19 inhibition	-	0.9888	98.88%
CYP2D6 inhibition	-	0.9601	96.01%
CYP1A2 inhibition	-	0.9698	96.98%
CYP2C8 inhibition	-	0.9273	92.73%
CYP inhibitory promiscuity	-	0.9914	99.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5408	54.08%
Carcinogenicity (trinary)	Non-required	0.7467	74.67%
Eye corrosion	+	0.5000	50.00%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8254	82.54%
Skin corrosion	-	0.7189	71.89%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9389	93.89%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.5704	57.04%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4795	47.95%
Acute Oral Toxicity (c)	IV	0.6316	63.16%
Estrogen receptor binding	-	0.9236	92.36%
Androgen receptor binding	-	0.8502	85.02%
Thyroid receptor binding	-	0.8692	86.92%
Glucocorticoid receptor binding	-	0.8091	80.91%
Aromatase binding	-	0.8571	85.71%
PPAR gamma	-	0.8411	84.11%
Honey bee toxicity	-	0.9867	98.67%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9415	94.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	95.75%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.32%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.65%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL2535	P11166	Glucose transporter	83.84%	98.75%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.49%	95.71%
CHEMBL2581	P07339	Cathepsin D	82.04%	98.95%

Plants that contains it

• Swertia angustifolia

Cross-Links

• PubChem: 8496
• NPASS: NPC228435
• ChEMBL: CHEMBL1871181