EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S9DUF9JXW8
EPA CompTox	DTXSID50233583

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S9DUF9JXW8

EPA CompTox

DTXSID50233583


InChI Key	HETOAXKLYRCONC-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)OCc1ccc2OCOc2c1
InChI	InChI=1S/C13H16O4/c1-9(2)5-13(14)15-7-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,5,7-8H2,1-2H3

InChI Key

HETOAXKLYRCONC-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)OCc1ccc2OCOc2c1

InChI

InChI=1S/C13H16O4/c1-9(2)5-13(14)15-7-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,5,7-8H2,1-2H3

Property Name	Value
Molecular Formula	C13H16O4
Molecular Weight	236.1
AlogP	2.5
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	44.76
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H16O4

Molecular Weight

236.1

AlogP

2.5

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

44.76

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	84604-42-2
NORMAN SUSDAT
FDA SRS	S9DUF9JXW8
PubChem	95949
ChemSpider	86621.0

Resources

Reference

CAS NUMBER

84604-42-2

NORMAN SUSDAT

FDA SRS

S9DUF9JXW8

PubChem

95949

ChemSpider

86621.0

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-BENZODIOXOL-5-YLMETHYL ISOVALERATE

Structure

Physicochemical Descriptors

Cross References