EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	95EG3HGG1P
EPA CompTox	DTXSID10197677

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

95EG3HGG1P

EPA CompTox

DTXSID10197677


InChI Key	VDBNYAPERZTOOF-UHFFFAOYSA-N
Smiles	OC1=NC=CC=2C=CC=CC12
InChI	InChI=1/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)

InChI Key

VDBNYAPERZTOOF-UHFFFAOYSA-N

Smiles

OC1=NC=CC=2C=CC=CC12

InChI

InChI=1/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)

Property Name	Value
Molecular Formula	C9H7NO
Molecular Weight	145.05
AlogP	1.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	33.12
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H7NO

Molecular Weight

145.05

AlogP

1.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

33.12

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	491-30-5
NORMAN SUSDAT
FDA SRS	95EG3HGG1P

Resources

Reference

CAS NUMBER

491-30-5

NORMAN SUSDAT

FDA SRS

95EG3HGG1P

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-HYDROXYISOQUINOLINE

Structure

Physicochemical Descriptors

Cross References