EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	900N171A0F
EPA CompTox	DTXSID3036731

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

900N171A0F

EPA CompTox

DTXSID3036731


InChI Key	GEWDNTWNSAZUDX-WQMVXFAESA-N
Smiles	CCC=CCC1C(CC(=O)OC)CCC1=O
InChI	InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1

InChI Key

GEWDNTWNSAZUDX-WQMVXFAESA-N

Smiles

CCC=CCC1C(CC(=O)OC)CCC1=O

InChI

InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1

Property Name	Value
Molecular Formula	C13H20O3
Molecular Weight	224.14
AlogP	2.5
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	43.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H20O3

Molecular Weight

224.14

AlogP

2.5

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

43.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1211-29-6
NORMAN SUSDAT
FDA SRS	900N171A0F
PubChem	5281929
ChemSpider	4445210.0

Resources

Reference

CAS NUMBER

1211-29-6

NORMAN SUSDAT

FDA SRS

900N171A0F

PubChem

5281929

ChemSpider

4445210.0

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

(-)-METHYL JASMONATE

Structure

Physicochemical Descriptors

Cross References