EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	55ET6N4SAG
EPA CompTox	DTXSID20886469

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

55ET6N4SAG

EPA CompTox

DTXSID20886469


InChI Key	NNLLMULULOBXBY-PLNGDYQASA-N
Smiles	CCC=C/CCOC(=O)C(C)O
InChI	InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4-

InChI Key

NNLLMULULOBXBY-PLNGDYQASA-N

Smiles

CCC=C/CCOC(=O)C(C)O

InChI

InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4-

Property Name	Value
Molecular Formula	C9H16O3
Molecular Weight	172.11
AlogP	1.27
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	46.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H16O3

Molecular Weight

172.11

AlogP

1.27

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

46.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	61931-81-5
NORMAN SUSDAT
FDA SRS	55ET6N4SAG
PubChem	5364231
ChemSpider	4516424.0

Resources

Reference

CAS NUMBER

61931-81-5

NORMAN SUSDAT

FDA SRS

55ET6N4SAG

PubChem

5364231

ChemSpider

4516424.0

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

PROPANOIC ACID, 2-HYDROXY-, (3Z)-3-HEXEN-1-YL ESTER

Structure

Physicochemical Descriptors

Cross References