EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	3D867NP06J
EPA CompTox	DTXSID1044227

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

3D867NP06J

EPA CompTox

DTXSID1044227


InChI Key	APVQOOKHDZVJEX-QTPLPEIMSA-N
Smiles	O.Cl.Cl.CCCN[C@H]1CCC2=C(C1)SC(N)=N2
InChI	InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1

InChI Key

APVQOOKHDZVJEX-QTPLPEIMSA-N

Smiles

O.Cl.Cl.CCCN[C@H]1CCC2=C(C1)SC(N)=N2

InChI

InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1

Property Name	Value
Molecular Formula	C10H21Cl2N3OS
Molecular Weight	301.08
AlogP	1.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	83.17
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H21Cl2N3OS

Molecular Weight

301.08

AlogP

1.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

83.17

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	191217-81-9
NORMAN SUSDAT
FDA SRS	3D867NP06J

Resources

Reference

CAS NUMBER

191217-81-9

NORMAN SUSDAT

FDA SRS

3D867NP06J

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

PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE

Structure

Physicochemical Descriptors

Cross References