EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z92022479Y
EPA CompTox	DTXSID7051632

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z92022479Y

EPA CompTox

DTXSID7051632


InChI Key	OHRBQTOZYGEWCJ-UHFFFAOYSA-N
Smiles	CC(C)c1cccc(c1)C(C)CC=O
InChI	InChI=1S/C13H18O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-11H,7H2,1-3H3

InChI Key

OHRBQTOZYGEWCJ-UHFFFAOYSA-N

Smiles

CC(C)c1cccc(c1)C(C)CC=O

InChI

InChI=1S/C13H18O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-11H,7H2,1-3H3

Property Name	Value
Molecular Formula	C13H18O1
Molecular Weight	190.14
AlogP	3.5
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H18O1

Molecular Weight

190.14

AlogP

3.5

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	125109-85-5
NORMAN SUSDAT
FDA SRS	Z92022479Y
PubChem	86209
ChemSpider	77763.0

Resources

Reference

CAS NUMBER

125109-85-5

NORMAN SUSDAT

FDA SRS

Z92022479Y

PubChem

86209

ChemSpider

77763.0

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-(3-ISOPROPYLPHENYL)BUTANAL

Structure

Physicochemical Descriptors

Cross References