EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4Z29SM8RQH
EPA CompTox	DTXSID90962123

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4Z29SM8RQH

EPA CompTox

DTXSID90962123


InChI Key	OHNSLFRMOCCULR-UHFFFAOYSA-N
Smiles	O=C1C=CC(=O)C(=C1)CC(C)C
InChI	InChI=1/C10H12O2/c1-7(2)5-8-6-9(11)3-4-10(8)12/h3-4,6-7H,5H2,1-2H3

InChI Key

OHNSLFRMOCCULR-UHFFFAOYSA-N

Smiles

O=C1C=CC(=O)C(=C1)CC(C)C

InChI

InChI=1/C10H12O2/c1-7(2)5-8-6-9(11)3-4-10(8)12/h3-4,6-7H,5H2,1-2H3

Property Name	Value
Molecular Formula	C10H12O2
Molecular Weight	164.08
AlogP	1.67
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12O2

Molecular Weight

164.08

AlogP

1.67

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4197-79-9
NORMAN SUSDAT
FDA SRS	4Z29SM8RQH
PubChem	77864

Resources

Reference

CAS NUMBER

4197-79-9

NORMAN SUSDAT

FDA SRS

4Z29SM8RQH

PubChem

77864

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...

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

Last update: Monday, 3 November 2025

2-ISOBUTYL-P-BENZOQUINONE

Structure

Physicochemical Descriptors

Cross References