EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S9178G4B3F
EPA CompTox	DTXSID9060281

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S9178G4B3F

EPA CompTox

DTXSID9060281


InChI Key	WMBOCUXXNSOQHM-UHFFFAOYSA-N
Smiles	O=C1OC(=CCCC)c2ccccc12
InChI	InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3

InChI Key

WMBOCUXXNSOQHM-UHFFFAOYSA-N

Smiles

O=C1OC(=CCCC)c2ccccc12

InChI

InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3

Property Name	Value
Molecular Formula	C12H12O2
Molecular Weight	188.08
AlogP	3.0
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12O2

Molecular Weight

188.08

AlogP

3.0

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	551-08-6
NORMAN SUSDAT
FDA SRS	S9178G4B3F
PubChem	62368
ChemSpider	56156.0

Resources

Reference

CAS NUMBER

551-08-6

NORMAN SUSDAT

FDA SRS

S9178G4B3F

PubChem

62368

ChemSpider

56156.0

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(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-

Structure

Physicochemical Descriptors

Cross References