EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1067540

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1067540


InChI Key	FDNBQVCBHKEDOJ-UHFFFAOYSA-N
Smiles	CC(C)CCCCCOC(=O)/C=CC(=O)O
InChI	InChI=1S/C12H20O4/c1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-

InChI Key

FDNBQVCBHKEDOJ-UHFFFAOYSA-N

Smiles

CC(C)CCCCCOC(=O)/C=CC(=O)O

InChI

InChI=1S/C12H20O4/c1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-

Property Name	Value
Molecular Formula	C12H20O4
Molecular Weight	228.14
AlogP	2.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	63.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H20O4

Molecular Weight

228.14

AlogP

2.39

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

63.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	30137-97-4
NORMAN SUSDAT
PubChem	91313
ChemSpider	82455.0

Resources

Reference

CAS NUMBER

30137-97-4

NORMAN SUSDAT

PubChem

91313

ChemSpider

82455.0

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

2-BUTENEDIOIC ACID (2Z)-, MONOISOOCTYL ESTER

Structure

Physicochemical Descriptors

Cross References