EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CAM6HD7JKI
EPA CompTox	DTXSID60183984

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CAM6HD7JKI

EPA CompTox

DTXSID60183984


InChI Key	LTNUSYNQZJZUSY-UHFFFAOYSA-N
Smiles	CC(C)(C)CC=O
InChI	InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3

InChI Key

LTNUSYNQZJZUSY-UHFFFAOYSA-N

Smiles

CC(C)(C)CC=O

InChI

InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3

Property Name	Value
Molecular Formula	C6H12O1
Molecular Weight	100.09
AlogP	1.62
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C6H12O1

Molecular Weight

100.09

AlogP

1.62

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	2987-16-8
NORMAN SUSDAT
FDA SRS	CAM6HD7JKI
PubChem	76335
ChemSpider	4060.0

Resources

Reference

CAS NUMBER

2987-16-8

NORMAN SUSDAT

FDA SRS

CAM6HD7JKI

PubChem

76335

ChemSpider

4060.0

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-DIMETHYLBUTYRALDEHYDE

Structure

Physicochemical Descriptors

Cross References