EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CL196T405F
EPA CompTox	DTXSID40950434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CL196T405F

EPA CompTox

DTXSID40950434


InChI Key	HQYSDZUOGBUYJA-UHFFFAOYSA-N
Smiles	O=C(OCC(C)C)C1=CC=C(OC)C=C1
InChI	InChI=1/C12H16O3/c1-9(2)8-15-12(13)10-4-6-11(14-3)7-5-10/h4-7,9H,8H2,1-3H3

InChI Key

HQYSDZUOGBUYJA-UHFFFAOYSA-N

Smiles

O=C(OCC(C)C)C1=CC=C(OC)C=C1

InChI

InChI=1/C12H16O3/c1-9(2)8-15-12(13)10-4-6-11(14-3)7-5-10/h4-7,9H,8H2,1-3H3

Property Name	Value
Molecular Formula	C12H16O3
Molecular Weight	208.11
AlogP	2.51
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H16O3

Molecular Weight

208.11

AlogP

2.51

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

35.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	27739-28-2
NORMAN SUSDAT
FDA SRS	CL196T405F
PubChem	96331

Resources

Reference

CAS NUMBER

27739-28-2

NORMAN SUSDAT

FDA SRS

CL196T405F

PubChem

96331

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ISOBUTYL P-ANISATE

Structure

Physicochemical Descriptors

Cross References