EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	664UX09YV9
EPA CompTox	DTXSID3065035

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

664UX09YV9

EPA CompTox

DTXSID3065035


InChI Key	QAOXMQCWUWZZNC-UHFFFAOYSA-N
Smiles	CC(C)/C=C/C(=O)[O-]
InChI	InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3+

InChI Key

QAOXMQCWUWZZNC-UHFFFAOYSA-N

Smiles

CC(C)/C=C/C(=O)[O-]

InChI

InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3+

Property Name	Value
Molecular Formula	C6H10O2
Molecular Weight	114.07
AlogP	1.28
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H10O2

Molecular Weight

114.07

AlogP

1.28

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	10321-71-8
NORMAN SUSDAT
FDA SRS	664UX09YV9
PubChem	112103
ChemSpider	100502.0

Resources

Reference

CAS NUMBER

10321-71-8

NORMAN SUSDAT

FDA SRS

664UX09YV9

PubChem

112103

ChemSpider

100502.0

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

2-PENTENOIC ACID, 4-METHYL-

Structure

Physicochemical Descriptors

Cross References