EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S6VYN39TVE
EPA CompTox	DTXSID00205472

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S6VYN39TVE

EPA CompTox

DTXSID00205472


InChI Key	NMUKAHSPJUKENF-UHFFFAOYSA-N
Smiles	CCCCCOC(=O)C=C(C)C
InChI	InChI=1S/C10H18O2/c1-4-5-6-7-12-10(11)8-9(2)3/h8H,4-7H2,1-3H3

InChI Key

NMUKAHSPJUKENF-UHFFFAOYSA-N

Smiles

CCCCCOC(=O)C=C(C)C

InChI

InChI=1S/C10H18O2/c1-4-5-6-7-12-10(11)8-9(2)3/h8H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C10H18O2
Molecular Weight	170.13
AlogP	2.69
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H18O2

Molecular Weight

170.13

AlogP

2.69

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	56922-72-6
NORMAN SUSDAT
FDA SRS	S6VYN39TVE
PubChem	92569
ChemSpider	83572.0

Resources

Reference

CAS NUMBER

56922-72-6

NORMAN SUSDAT

FDA SRS

S6VYN39TVE

PubChem

92569

ChemSpider

83572.0

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...

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Last update: Monday, 3 November 2025

PENTYL 3-METHYL-2-BUTENOATE

Structure

Physicochemical Descriptors

Cross References