EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	377AT76G2F
EPA CompTox	DTXSID30203502

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

377AT76G2F

EPA CompTox

DTXSID30203502


InChI Key	DXSDIWHOOOBQTJ-UHFFFAOYSA-N
Smiles	CC(C)(CC=C)C=O
InChI	InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3

InChI Key

DXSDIWHOOOBQTJ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3

Property Name	Value
Molecular Formula	C7H12O1
Molecular Weight	112.09
AlogP	1.79
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C7H12O1

Molecular Weight

112.09

AlogP

1.79

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	5497-67-6
NORMAN SUSDAT
FDA SRS	377AT76G2F
PubChem	79636
ChemSpider	71939.0

Resources

Reference

CAS NUMBER

5497-67-6

NORMAN SUSDAT

FDA SRS

377AT76G2F

PubChem

79636

ChemSpider

71939.0

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

2,2-DIMETHYLPENT-4-ENAL

Structure

Physicochemical Descriptors

Cross References