EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
EPA CompTox	DTXSID2023727

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

EPA CompTox

DTXSID2023727


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	GXFZCDMWGMFGFL-KKXMJGKMSA-N
Smiles	Cl.[Cl-].COC1=CC2=C3[C@@H](CC4=CC(OC5=CC6=C(CCN(C)[C@H]6CC6=CC=C(OC3=C1O)C=C6)C=C5OC)=C(O)C=C4)[N+](C)(C)CC2
InChI	InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1

InChI Key

GXFZCDMWGMFGFL-KKXMJGKMSA-N

Smiles

Cl.[Cl-].COC1=CC2=C3[C@@H](CC4=CC(OC5=CC6=C(CCN(C)[C@H]6CC6=CC=C(OC3=C1O)C=C6)C=C5OC)=C(O)C=C4)[N+](C)(C)CC2

InChI

InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1

Property Name	Value
Molecular Formula	C37H42Cl2N2O6
Molecular Weight	680.24
AlogP	6.91
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	83.45
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C37H42Cl2N2O6

Molecular Weight

680.24

AlogP

6.91

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

83.45

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	57-94-3
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

57-94-3

NORMAN SUSDAT


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(+)-TUBOCURARINE CHLORIDE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References