EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E8NKL52TS6
EPA CompTox	DTXSID20934994

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E8NKL52TS6

EPA CompTox

DTXSID20934994


InChI Key	TVVRFUOKLKGUKT-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(=O)C3OC13
InChI	InChI=1/C10H6O3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13-10/h1-4,9-10H

InChI Key

TVVRFUOKLKGUKT-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(=O)C3OC13

InChI

InChI=1/C10H6O3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13-10/h1-4,9-10H

Property Name	Value
Molecular Formula	C10H6O3
Molecular Weight	174.03
AlogP	0.83
Hydrogen Bond Acceptor	3.0
Polar Surface Area	46.67
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H6O3

Molecular Weight

174.03

AlogP

0.83

Hydrogen Bond Acceptor

3.0

Polar Surface Area

46.67

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	15448-58-5
NORMAN SUSDAT
FDA SRS	E8NKL52TS6
PubChem	85844

Resources

Reference

CAS NUMBER

15448-58-5

NORMAN SUSDAT

FDA SRS

E8NKL52TS6

PubChem

85844

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

2,3-EPOXY-2,3-DIHYDRO-1,4-NAPHTHOQUINONE

Structure

Physicochemical Descriptors

Cross References