EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4073621

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4073621


InChI Key	HJYGBXXJBRVGTH-UHFFFAOYSA-N
Smiles	CC(C)(COC(=O)/C=CC(=O)O)COC(=O)C(C)(C)COC(=O)/C=C/C(=O)O
InChI	InChI=1S/C18H24O10/c1-17(2,9-26-14(23)7-5-12(19)20)10-28-16(25)18(3,4)11-27-15(24)8-6-13(21)22/h5-8H,9-11H2,1-4H3,(H,19,20)(H,21,22)

InChI Key

HJYGBXXJBRVGTH-UHFFFAOYSA-N

Smiles

CC(C)(COC(=O)/C=CC(=O)O)COC(=O)C(C)(C)COC(=O)/C=C/C(=O)O

InChI

InChI=1S/C18H24O10/c1-17(2,9-26-14(23)7-5-12(19)20)10-28-16(25)18(3,4)11-27-15(24)8-6-13(21)22/h5-8H,9-11H2,1-4H3,(H,19,20)(H,21,22)

Property Name	Value
Molecular Formula	C18H24O10
Molecular Weight	400.14
AlogP	0.95
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	153.5
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C18H24O10

Molecular Weight

400.14

AlogP

0.95

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

153.5

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	71550-59-9
NORMAN SUSDAT
PubChem	172827
ChemSpider	4945929.0

Resources

Reference

CAS NUMBER

71550-59-9

NORMAN SUSDAT

PubChem

172827

ChemSpider

4945929.0

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)-, MONO[3-[3-[[(2Z)-3-CARBOXY-1-OXO-2-PROPENYL]OXY]-2,2-DIMETHYL-1-OXOPROPOXY]-2,2-DIMETHYLPROPYL] ESTER

Structure

Physicochemical Descriptors

Cross References