EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	71KJ1FJG5V
EPA CompTox	DTXSID1061285

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

71KJ1FJG5V

EPA CompTox

DTXSID1061285


InChI Key	AYAUWVRAUCDBFR-UHFFFAOYSA-N
Smiles	CCCOC(=O)/C=CC(=O)O
InChI	InChI=1S/C7H10O4/c1-2-5-11-7(10)4-3-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)/b4-3-

InChI Key

AYAUWVRAUCDBFR-UHFFFAOYSA-N

Smiles

CCCOC(=O)/C=CC(=O)O

InChI

InChI=1S/C7H10O4/c1-2-5-11-7(10)4-3-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)/b4-3-

Property Name	Value
Molecular Formula	C7H10O4
Molecular Weight	158.06
AlogP	0.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.6
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H10O4

Molecular Weight

158.06

AlogP

0.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.6

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	925-03-1
NORMAN SUSDAT
FDA SRS	71KJ1FJG5V
PubChem	85143
ChemSpider	4941068.0

Resources

Reference

CAS NUMBER

925-03-1

NORMAN SUSDAT

FDA SRS

71KJ1FJG5V

PubChem

85143

ChemSpider

4941068.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References