EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QH3SQR23NB
EPA CompTox	DTXSID30209241

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QH3SQR23NB

EPA CompTox

DTXSID30209241


InChI Key	OZXMAFKBBGXKSP-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cccc2c1cccc2OC(=O)C
InChI	InChI=1S/C14H12O4/c1-9(15)17-13-7-3-6-12-11(13)5-4-8-14(12)18-10(2)16/h3-8H,1-2H3

InChI Key

OZXMAFKBBGXKSP-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cccc2c1cccc2OC(=O)C

InChI

InChI=1S/C14H12O4/c1-9(15)17-13-7-3-6-12-11(13)5-4-8-14(12)18-10(2)16/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C14H12O4
Molecular Weight	244.07
AlogP	2.69
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	52.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H12O4

Molecular Weight

244.07

AlogP

2.69

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

52.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	605-89-0
NORMAN SUSDAT
FDA SRS	QH3SQR23NB
PubChem	69067
ChemSpider	62288.0

Resources

Reference

CAS NUMBER

605-89-0

NORMAN SUSDAT

FDA SRS

QH3SQR23NB

PubChem

69067

ChemSpider

62288.0

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

1,5-NAPHTHYLENE DI(ACETATE)

Structure

Physicochemical Descriptors

Cross References