EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	822Q956KGM
EPA CompTox	DTXSID50863687

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

822Q956KGM

EPA CompTox

DTXSID50863687


InChI Key	HJXMNVQARNZTEE-UHFFFAOYSA-N
Smiles	CCCCC1OC(=O)c2ccccc12
InChI	InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

InChI Key

HJXMNVQARNZTEE-UHFFFAOYSA-N

Smiles

CCCCC1OC(=O)c2ccccc12

InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

Property Name	Value
Molecular Formula	C12H14O2
Molecular Weight	190.1
AlogP	3.09
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H14O2

Molecular Weight

190.1

AlogP

3.09

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6066-49-5
NORMAN SUSDAT
FDA SRS	822Q956KGM
PubChem	61361
ChemSpider	55293.0

Resources

Reference

CAS NUMBER

6066-49-5

NORMAN SUSDAT

FDA SRS

822Q956KGM

PubChem

61361

ChemSpider

55293.0

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(3H)-ISOBENZOFURANONE, 3-BUTYL-

Structure

Physicochemical Descriptors

Cross References