EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CP3E23813Z
EPA CompTox	DTXSID1060057

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CP3E23813Z

EPA CompTox

DTXSID1060057


InChI Key	BKNBVEKCHVXGPH-UHFFFAOYSA-N
Smiles	Oc1ccc(O)c2c1c(O)c1ccccc1c2O
InChI	InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-18H

InChI Key

BKNBVEKCHVXGPH-UHFFFAOYSA-N

Smiles

Oc1ccc(O)c2c1c(O)c1ccccc1c2O

InChI

InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-18H

Property Name	Value
Molecular Formula	C14H10O4
Molecular Weight	242.06
AlogP	2.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Polar Surface Area	80.92
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H10O4

Molecular Weight

242.06

AlogP

2.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Polar Surface Area

80.92

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	476-60-8
NORMAN SUSDAT
FDA SRS	CP3E23813Z
PubChem	68063
ChemSpider	61377.0

Resources

Reference

CAS NUMBER

476-60-8

NORMAN SUSDAT

FDA SRS

CP3E23813Z

PubChem

68063

ChemSpider

61377.0

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

1,4,9,10-ANTHRACENETETROL

Structure

Physicochemical Descriptors

Cross References