EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	O30MH5OTS8
EPA CompTox	DTXSID90233961

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

O30MH5OTS8

EPA CompTox

DTXSID90233961


InChI Key	ORWYYDIZXNMHQM-UHFFFAOYSA-N
Smiles	Cl.O=C(C1=CC=CNC1)C
InChI	InChI=1/C7H9NO.ClH/c1-6(9)7-3-2-4-8-5-7;/h2-4,8H,5H2,1H3;1H

InChI Key

ORWYYDIZXNMHQM-UHFFFAOYSA-N

Smiles

Cl.O=C(C1=CC=CNC1)C

InChI

InChI=1/C7H9NO.ClH/c1-6(9)7-3-2-4-8-5-7;/h2-4,8H,5H2,1H3;1H

Property Name	Value
Molecular Formula	C7H9NO
Molecular Weight	159.05
AlogP	1.04
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	29.1
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H9NO

Molecular Weight

159.05

AlogP

1.04

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

29.1

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	84912-07-2
NORMAN SUSDAT
FDA SRS	O30MH5OTS8
PubChem	3020216

Resources

Reference

CAS NUMBER

84912-07-2

NORMAN SUSDAT

FDA SRS

O30MH5OTS8

PubChem

3020216

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

1-(1,2-DIHYDRO-3-PYRIDYL)ETHAN-1-ONE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References