EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	9626V3KSPM
EPA CompTox	DTXSID90209045

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

9626V3KSPM

EPA CompTox

DTXSID90209045


InChI Key	ISQGFMPRCDAJRT-UHFFFAOYSA-N
Smiles	Cl.COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
InChI	InChI=1S/C17H18N2O6.ClH/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23;/h5-8,15,18H,1-4H3;1H

InChI Key

ISQGFMPRCDAJRT-UHFFFAOYSA-N

Smiles

Cl.COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC

InChI

InChI=1S/C17H18N2O6.ClH/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23;/h5-8,15,18H,1-4H3;1H

Property Name	Value
Molecular Formula	C17H19ClN2O6
Molecular Weight	382.09
AlogP	2.6
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	107.77
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H19ClN2O6

Molecular Weight

382.09

AlogP

2.6

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

107.77

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	60299-11-8
NORMAN SUSDAT
FDA SRS	9626V3KSPM

Resources

Reference

CAS NUMBER

60299-11-8

NORMAN SUSDAT

FDA SRS

9626V3KSPM

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

NIFEDIPINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

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