EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3Z78YN7FL9
EPA CompTox	DTXSID10868673

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3Z78YN7FL9

EPA CompTox

DTXSID10868673


InChI Key	XHOFTJRCBBQRFB-UHFFFAOYSA-N
Smiles	O=CC(C)CC=C(C)C(C)C
InChI	InChI=1/C10H18O/c1-8(2)10(4)6-5-9(3)7-11/h6-9H,5H2,1-4H3

InChI Key

XHOFTJRCBBQRFB-UHFFFAOYSA-N

Smiles

O=CC(C)CC=C(C)C(C)C

InChI

InChI=1/C10H18O/c1-8(2)10(4)6-5-9(3)7-11/h6-9H,5H2,1-4H3

Property Name	Value
Molecular Formula	C10H18O
Molecular Weight	154.14
AlogP	2.81
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H18O

Molecular Weight

154.14

AlogP

2.81

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	82784-84-7
NORMAN SUSDAT
FDA SRS	3Z78YN7FL9
PubChem	163345

Resources

Reference

CAS NUMBER

82784-84-7

NORMAN SUSDAT

FDA SRS

3Z78YN7FL9

PubChem

163345

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...

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Last update: Monday, 3 November 2025

2,5,6-TRIMETHYLHEPT-4-ENAL

Structure

Physicochemical Descriptors

Cross References