EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MM0LXA62DL
EPA CompTox	DTXSID40863378

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MM0LXA62DL

EPA CompTox

DTXSID40863378


InChI Key	YYYNPYRBPLTQJC-UHFFFAOYSA-N
Smiles	O1C=CC=C1C2OCC(O2)C
InChI	InChI=1/C8H10O3/c1-6-5-10-8(11-6)7-3-2-4-9-7/h2-4,6,8H,5H2,1H3

InChI Key

YYYNPYRBPLTQJC-UHFFFAOYSA-N

Smiles

O1C=CC=C1C2OCC(O2)C

InChI

InChI=1/C8H10O3/c1-6-5-10-8(11-6)7-3-2-4-9-7/h2-4,6,8H,5H2,1H3

Property Name	Value
Molecular Formula	C8H10O3
Molecular Weight	154.06
AlogP	1.71
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	31.6
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H10O3

Molecular Weight

154.06

AlogP

1.71

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

31.6

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4359-54-0
NORMAN SUSDAT
FDA SRS	MM0LXA62DL
PubChem	96461

Resources

Reference

CAS NUMBER

4359-54-0

NORMAN SUSDAT

FDA SRS

MM0LXA62DL

PubChem

96461

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

2-(2-FURYL)-4-METHYL-1,3-DIOXOLANE

Structure

Physicochemical Descriptors

Cross References