EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1074626

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1074626


InChI Key	XDUXGEPGVNWEBQ-UHFFFAOYSA-N
Smiles	Oc1c2ccccc2c(O)c(c1)C(=O)Oc1ccccc1
InChI	InChI=1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H

InChI Key

XDUXGEPGVNWEBQ-UHFFFAOYSA-N

Smiles

Oc1c2ccccc2c(O)c(c1)C(=O)Oc1ccccc1

InChI

InChI=1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H

Property Name	Value
Molecular Formula	C17H12O4
Molecular Weight	280.07
AlogP	3.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	66.76
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H12O4

Molecular Weight

280.07

AlogP

3.47

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

66.76

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	54978-55-1
NORMAN SUSDAT
PubChem	604249
ChemSpider	525280.0

Resources

Reference

CAS NUMBER

54978-55-1

NORMAN SUSDAT

PubChem

604249

ChemSpider

525280.0

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...

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Last update: Monday, 3 November 2025

2-NAPHTHALENECARBOXYLIC ACID, 1,4-DIHYDROXY-, PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References