EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4MQ4VM6QKH
EPA CompTox	DTXSID20172617

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4MQ4VM6QKH

EPA CompTox

DTXSID20172617


InChI Key	UZHFDCLFBVPDGM-UHFFFAOYSA-N
Smiles	O1c2cccc3c2c2c(ccc4cccc1c24)cc3
InChI	InChI=1S/C18H10O/c1-3-11-7-9-13-10-8-12-4-2-6-15-17(12)18(13)16(11)14(5-1)19-15/h1-10H

InChI Key

UZHFDCLFBVPDGM-UHFFFAOYSA-N

Smiles

O1c2cccc3c2c2c(ccc4cccc1c24)cc3

InChI

InChI=1S/C18H10O/c1-3-11-7-9-13-10-8-12-4-2-6-15-17(12)18(13)16(11)14(5-1)19-15/h1-10H

Property Name	Value
Molecular Formula	C18H10O1
Molecular Weight	242.07
AlogP	5.25
Hydrogen Bond Acceptor	1.0
Polar Surface Area	9.23
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H10O1

Molecular Weight

242.07

AlogP

5.25

Hydrogen Bond Acceptor

1.0

Polar Surface Area

9.23

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	191-37-7
NORMAN SUSDAT
FDA SRS	4MQ4VM6QKH
PubChem	97014
ChemSpider	87581.0

Resources

Reference

CAS NUMBER

191-37-7

NORMAN SUSDAT

FDA SRS

4MQ4VM6QKH

PubChem

97014

ChemSpider

87581.0

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(2,1,8,7-KLMN)XANTHENE

Structure

Physicochemical Descriptors

Cross References