EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6074386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6074386


InChI Key	UPGRRPUXXWPEMV-UHFFFAOYSA-N
Smiles	O=C1OC(=O)c2cc(ccc12)C#Cc1ccccc1
InChI	InChI=1S/C16H8O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H

InChI Key

UPGRRPUXXWPEMV-UHFFFAOYSA-N

Smiles

O=C1OC(=O)c2cc(ccc12)C#Cc1ccccc1

InChI

InChI=1S/C16H8O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H

Property Name	Value
Molecular Formula	C16H8O3
Molecular Weight	248.05
AlogP	2.4
Hydrogen Bond Acceptor	3.0
Polar Surface Area	43.37
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H8O3

Molecular Weight

248.05

AlogP

2.4

Hydrogen Bond Acceptor

3.0

Polar Surface Area

43.37

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	119389-05-8
NORMAN SUSDAT
PubChem	11053989
ChemSpider	9229150.0

Resources

Reference

CAS NUMBER

119389-05-8

NORMAN SUSDAT

PubChem

11053989

ChemSpider

9229150.0

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...

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Last update: Monday, 3 November 2025

1,3-ISOBENZOFURANDIONE, 5-(PHENYLETHYNYL)-

Structure

Physicochemical Descriptors

Cross References