EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P4NNY2FQ2A
EPA CompTox	DTXSID3060536

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P4NNY2FQ2A

EPA CompTox

DTXSID3060536


InChI Key	LVSPDZAGCBEQAV-UHFFFAOYSA-N
Smiles	Oc1c2ccccc2c(Cl)cc1
InChI	InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H

InChI Key

LVSPDZAGCBEQAV-UHFFFAOYSA-N

Smiles

Oc1c2ccccc2c(Cl)cc1

InChI

InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H

Property Name	Value
Molecular Formula	C10H7Cl1O1
Molecular Weight	178.02
AlogP	3.2
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H7Cl1O1

Molecular Weight

178.02

AlogP

3.2

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	604-44-4
NORMAN SUSDAT
FDA SRS	P4NNY2FQ2A
PubChem	11787
ChemSpider	11294.0

Resources

Reference

CAS NUMBER

604-44-4

NORMAN SUSDAT

FDA SRS

P4NNY2FQ2A

PubChem

11787

ChemSpider

11294.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-NAPHTHALENOL, 4-CHLORO-

Structure

Physicochemical Descriptors

Cross References