EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X9ZGE4A8CX
EPA CompTox	DTXSID00240964

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X9ZGE4A8CX

EPA CompTox

DTXSID00240964


InChI Key	XLBMUNUEKHFEFL-UHFFFAOYSA-N
Smiles	CCCc1cc(CCC)c(C=O)c(CCC)c1
InChI	InChI=1S/C16H24O/c1-4-7-13-10-14(8-5-2)16(12-17)15(11-13)9-6-3/h10-12H,4-9H2,1-3H3

InChI Key

XLBMUNUEKHFEFL-UHFFFAOYSA-N

Smiles

CCCc1cc(CCC)c(C=O)c(CCC)c1

InChI

InChI=1S/C16H24O/c1-4-7-13-10-14(8-5-2)16(12-17)15(11-13)9-6-3/h10-12H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C16H24O1
Molecular Weight	232.18
AlogP	4.36
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	17.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H24O1

Molecular Weight

232.18

AlogP

4.36

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

17.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94199-92-5
NORMAN SUSDAT
FDA SRS	X9ZGE4A8CX
PubChem	3023941
ChemSpider	2289984.0

Resources

Reference

CAS NUMBER

94199-92-5

NORMAN SUSDAT

FDA SRS

X9ZGE4A8CX

PubChem

3023941

ChemSpider

2289984.0

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...

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

Last update: Monday, 3 November 2025

2,4,6-TRIPROPYLBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References