EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0749HK9B6B
EPA CompTox	DTXSID1038876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0749HK9B6B

EPA CompTox

DTXSID1038876


InChI Key	QHDYIMWKSCJTIM-UHFFFAOYSA-N
Smiles	Oc1c2ccccc2ccc1C(=O)Oc1ccccc1
InChI	InChI=1S/C17H12O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13/h1-11,18H

InChI Key

QHDYIMWKSCJTIM-UHFFFAOYSA-N

Smiles

Oc1c2ccccc2ccc1C(=O)Oc1ccccc1

InChI

InChI=1S/C17H12O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13/h1-11,18H

Property Name	Value
Molecular Formula	C17H12O3
Molecular Weight	264.08
AlogP	3.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H12O3

Molecular Weight

264.08

AlogP

3.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	132-54-7
NORMAN SUSDAT
FDA SRS	0749HK9B6B
PubChem	67236
ChemSpider	60571.0

Resources

Reference

CAS NUMBER

132-54-7

NORMAN SUSDAT

FDA SRS

0749HK9B6B

PubChem

67236

ChemSpider

60571.0

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

PHENYL 1-HYDROXY-2-NAPHTHOATE

Structure

Physicochemical Descriptors

Cross References