EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5O098D6W4T
EPA CompTox	DTXSID30177779

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5O098D6W4T

EPA CompTox

DTXSID30177779


InChI Key	MFMVRILBADIIJO-UHFFFAOYSA-N
Smiles	o1ccc2c3ccccc3ccc12
InChI	InChI=1S/C12H8O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-8H

InChI Key

MFMVRILBADIIJO-UHFFFAOYSA-N

Smiles

o1ccc2c3ccccc3ccc12

InChI

InChI=1S/C12H8O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-8H

Property Name	Value
Molecular Formula	C12H8O1
Molecular Weight	168.06
AlogP	3.59
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H8O1

Molecular Weight

168.06

AlogP

3.59

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	232-95-1
NORMAN SUSDAT
FDA SRS	5O098D6W4T
PubChem	9192
ChemSpider	8837.0

Resources

Reference

CAS NUMBER

232-95-1

NORMAN SUSDAT

FDA SRS

5O098D6W4T

PubChem

9192

ChemSpider

8837.0

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

NAPHTHO(2,1-B)FURAN

Structure

Physicochemical Descriptors

Cross References