EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6V54TKA96C

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6V54TKA96C


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	GXANMBISFKBPEX-ARJAWSKDSA-N
Smiles	CCC=C/CC=O
InChI	InChI=1/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3

InChI Key

GXANMBISFKBPEX-ARJAWSKDSA-N

Smiles

CCC=C/CC=O

InChI

InChI=1/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3

Property Name	Value
Molecular Formula	C6H10O
Molecular Weight	98.07
AlogP	1.54
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C6H10O

Molecular Weight

98.07

AlogP

1.54

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	6789-80-6
NORMAN SUSDAT
FDA SRS	6V54TKA96C

Resources

Reference

CAS NUMBER

6789-80-6

NORMAN SUSDAT

FDA SRS

6V54TKA96C


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(Z)-HEX-3-ENAL

Structure

Physicochemical Descriptors

Cross References