Acid green 9

Details

• Internal ID: 0b052208-a3c3-4120-9746-dddbcd249b76
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylmethylamines > Phenylbenzamines
• IUPAC Name: sodium;3-[[4-[(2-chlorophenyl)-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate
• SMILES (Canonical): CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5Cl.[Na+]
• SMILES (Isomeric): CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5Cl.[Na+]
• InChI: InChI=1S/C37H35ClN2O6S2.Na/c1-3-39(25-27-9-7-11-33(23-27)47(41,42)43)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)38)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)48(44,45)46;/h5-24H,3-4,25-26H2,1-2H3,(H-,41,42,43,44,45,46);/q;+1/p-1
• InChI Key: SHBDDIJUSNNBLQ-UHFFFAOYSA-M
• Popularity: 39 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₄ClN₂NaO₆S₂
• Molecular Weight: 725.20 g/mol
• Exact Mass: 724.1444511 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• Indigo Green B
• Erio green
• Milling Green
• Erio Viridine B
• C.I. Acid Green 9
• Airedale Green B
• Fenazo Green XG
• Folan Green B
• Kiton Green B
• Night Green A
• Acid Brilliant Green 6B
• Merantine Green B
• Leather Green 6B
• Disulphine Green B
• Neptune Green SGXA
• Bucacid Fast Green B
• Hidacid Fast Green B
• Xylene Fast Green 6B
• Amacid Milling Green B
• Brilliant Acid Green B
• Acid Leather Green KGB
• Brilliant Acid Green 6B
• Xylene Milling Green 6B
• Brilliant Milling Green B
• Cetil Brilliant Green 6B
• Milling Brilliant Green B
• Acilan Brilliant Green 6B
• Calcocid Milling Green 6B
• Brilliant Milling Green NS
• 350YUK2Q7J
• Aizen Brilliant Acid Green 6BH
• Mitsui Brilliant Milling Green BX
• C.I. Acid Green 9, sodium salt
• C.I. 42100
• Sumitomo Brilliant Milling Green B
• NSC 4319
• NSC 8683
• EINECS 225-458-0
• NSC 51540
• Aizen Brilliant Acid Green 6BH Extra
• CI 42100
• Fast Acid Green B (Biological Stain) (VAN)
• NSC-4319
• NSC-8683
• NSC-51540
• Benzenemethanaminium, N-(4-((2-chlorophenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1)
• Hydrogen (4-((2-chlorophenyl)(4-(ethyl(3-sulphonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)(3-sulphonatobenzyl)ammonium, sodium salt
• Hydrogen [4-[(2-chlorophenyl)[4-[ethyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobenzyl)ammonium, sodium salt
• Fast Acid Green B (Biological Stain)
• Benzenemethanaminium, N-[4-[(2-chlorophenyl)[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1)
• RefChem:552611
• 4857-81-2
• ALIZARIN GREEN
• Eriogreen
• Brilliant Acid Green
• C.I. Acid Green 9, monosodium salt
• C37H34ClN2NaO6S2
• MFCD00050440
• sodium;3-[[4-[(2-chlorophenyl)-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate
• Sodium 3-(((4-((2-chlorophenyl)(4-(ethyl(3-sulfonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)ammonio)methyl)benzenesulfonate
• Benzenemethanaminium, N-[4-[(2-chlorophenyl)[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt
• Hydrogen 4-(2-chlorophenyl)4-Ethyl(3-sulphonatobenzyl)aminophenylmethylenecyclohexa-2,5-dien-1-ylidene(ethyl)(3-sulphonatobe nzyl)ammonium sodium salt
• Brilliant Milling Green
• Benzenemethanaminium, N-(4-((2-chlorophenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, inner salt, sodium salt
• UNII-350YUK2Q7J
• orb2567102
• SCHEMBL29375781
• DTXSID50881402
• MSK5923
• SHBDDIJUSNNBLQ-UHFFFAOYSA-M
• AKOS015916657
• AC-20177
• B0791
• Benzenemethanaminium, N-(4-((2-chlorophenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2 ,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, hydroxide, inner salt, sodium salt
• potassium 3-[({4-[(2-chlorophenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]phenyl}(ethyl)amino)methyl]benzenesulfonate
• sodium 3-[({4-[(2-chlorophenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]phenyl}(ethyl)amino)methyl]benzenesulfonate
• sodium;3-[[4-[(2-chlorophenyl)-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-anilino]methyl]benzenesulfonate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8134	81.34%
Caco-2	-	0.8149	81.49%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4213	42.13%
OATP2B1 inhibitior	-	0.5678	56.78%
OATP1B1 inhibitior	+	0.8756	87.56%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.8195	81.95%
P-glycoprotein substrate	+	0.6578	65.78%
CYP3A4 substrate	+	0.6501	65.01%
CYP2C9 substrate	-	0.6018	60.18%
CYP2D6 substrate	-	0.8110	81.10%
CYP3A4 inhibition	-	0.5848	58.48%
CYP2C9 inhibition	-	0.5184	51.84%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8277	82.77%
CYP1A2 inhibition	-	0.6160	61.60%
CYP2C8 inhibition	+	0.8401	84.01%
CYP inhibitory promiscuity	+	0.7550	75.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5586	55.86%
Eye corrosion	-	0.9544	95.44%
Eye irritation	-	0.9086	90.86%
Skin irritation	-	0.7534	75.34%
Skin corrosion	-	0.8798	87.98%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7618	76.18%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8095	80.95%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6664	66.64%
Acute Oral Toxicity (c)	III	0.5790	57.90%
Estrogen receptor binding	+	0.7606	76.06%
Androgen receptor binding	+	0.8050	80.50%
Thyroid receptor binding	+	0.6754	67.54%
Glucocorticoid receptor binding	+	0.7475	74.75%
Aromatase binding	+	0.5334	53.34%
PPAR gamma	+	0.6955	69.55%
Honey bee toxicity	-	0.8596	85.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6453	64.53%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	99.20%	94.73%
CHEMBL240	Q12809	HERG	97.83%	89.76%
CHEMBL2581	P07339	Cathepsin D	97.62%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.51%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.04%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.77%	97.25%
CHEMBL3902	P09211	Glutathione S-transferase Pi	90.10%	93.81%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.90%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.74%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.85%	97.14%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	84.99%	95.48%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.66%	96.00%
CHEMBL1952	P04818	Thymidylate synthase	84.64%	93.53%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.69%	86.67%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.52%	92.08%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.58%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.51%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25021982
• NPASS: NPC235665