EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O577ZIE86G
EPA CompTox	DTXSID8047131

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O577ZIE86G

EPA CompTox

DTXSID8047131


InChI Key	INVWRXWYYVMFQC-UHFFFAOYSA-N
Smiles	CC(C)=CCOC(=O)c1ccccc1
InChI	InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

InChI Key

INVWRXWYYVMFQC-UHFFFAOYSA-N

Smiles

CC(C)=CCOC(=O)c1ccccc1

InChI

InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

Property Name	Value
Molecular Formula	C12H14O2
Molecular Weight	190.1
AlogP	2.81
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

2.81

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5205-11-8
NORMAN SUSDAT
FDA SRS	O577ZIE86G
PubChem	21265
ChemSpider	19991.0

Resources

Reference

CAS NUMBER

5205-11-8

NORMAN SUSDAT

FDA SRS

O577ZIE86G

PubChem

21265

ChemSpider

19991.0

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, 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

3-METHYL-2-BUTENYL BENZOATE

Structure

Physicochemical Descriptors

Cross References