EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PNA80F81BT
EPA CompTox	DTXSID40196936

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PNA80F81BT

EPA CompTox

DTXSID40196936


InChI Key	XIYKRJLTYKUWAM-UHFFFAOYSA-N
Smiles	CC(=O)CC1=CC2=C(C=C1)OCO2
InChI	InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3

InChI Key

XIYKRJLTYKUWAM-UHFFFAOYSA-N

Smiles

CC(=O)CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3

Property Name	Value
Molecular Formula	C10H10O3
Molecular Weight	178.06
AlogP	1.55
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	35.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H10O3

Molecular Weight

178.06

AlogP

1.55

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

35.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4676-39-5
NORMAN SUSDAT
FDA SRS	PNA80F81BT
PubChem	78407
ChemSpider	70776.0

Resources

Reference

CAS NUMBER

4676-39-5

NORMAN SUSDAT

FDA SRS

PNA80F81BT

PubChem

78407

ChemSpider

70776.0

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-(1,3-BENZODIOXOL-5-YL)ACETONE

Structure

Physicochemical Descriptors

Cross References