EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID30888111

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID30888111


InChI Key	ZHXRHMBPWISTQE-UHFFFAOYSA-N
Smiles	[Cl-].N#CCCNC1=CC=C(N=NC2=CC=C(C=C2)C(=O)C[N+](C)(C)C)C=C1Cl
InChI	InChI=1/C20H22ClN5O.ClH/c1-26(2,3)14-20(27)15-5-7-16(8-6-15)24-25-17-9-10-19(18(21)13-17)23-12-4-11-22;/h5-10,13H,4,12,14H2,1-3H3;1H

InChI Key

ZHXRHMBPWISTQE-UHFFFAOYSA-N

Smiles

[Cl-].N#CCCNC1=CC=C(N=NC2=CC=C(C=C2)C(=O)C[N+](C)(C)C)C=C1Cl

InChI

InChI=1/C20H22ClN5O.ClH/c1-26(2,3)14-20(27)15-5-7-16(8-6-15)24-25-17-9-10-19(18(21)13-17)23-12-4-11-22;/h5-10,13H,4,12,14H2,1-3H3;1H

Property Name	Value
Molecular Formula	C20H23ClN5O
Molecular Weight	419.13
AlogP	2.7
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	83.93
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H23ClN5O

Molecular Weight

419.13

AlogP

2.7

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

83.93

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	72208-25-4
NORMAN SUSDAT
PubChem	155709

Resources

Reference

CAS NUMBER

72208-25-4

NORMAN SUSDAT

PubChem

155709


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).

[4-[[3-CHLORO-4-[(2-CYANOETHYL)AMINO]PHENYL]AZO]PHENACYL]TRIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References