EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
EPA CompTox	DTXSID40223271

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

EPA CompTox

DTXSID40223271


InChI Key	TUEJFGFQYKDAPM-UHFFFAOYSA-N
Smiles	Cl.CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
InChI	InChI=1S/C17H19N3O.ClH/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H

InChI Key

TUEJFGFQYKDAPM-UHFFFAOYSA-N

Smiles

Cl.CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1

InChI

InChI=1S/C17H19N3O.ClH/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H

Property Name	Value
Molecular Formula	C17H20ClN3O
Molecular Weight	317.13
AlogP	3.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	47.86
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H20ClN3O

Molecular Weight

317.13

AlogP

3.26

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

47.86

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	73-05-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

73-05-2

NORMAN SUSDAT

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

PHENTOLAMINE HYDROCHLORIDE [USP]

Structure

Physicochemical Descriptors

Cross References