EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	GCGQUKLVRVNKGW-SFECMWDFSA-M
Smiles	O=C([O-])C=CC(=O)OC(C(C)C)C(C)(C)COC(=O)C=CC(=O)O
InChI	InChI=1/C16H22O8/c1-10(2)15(24-14(22)8-6-12(19)20)16(3,4)9-23-13(21)7-5-11(17)18/h5-8,10,15H,9H2,1-4H3,(H,17,18)(H,19,20)/p-1

InChI Key

GCGQUKLVRVNKGW-SFECMWDFSA-M

Smiles

O=C([O-])C=CC(=O)OC(C(C)C)C(C)(C)COC(=O)C=CC(=O)O

InChI

InChI=1/C16H22O8/c1-10(2)15(24-14(22)8-6-12(19)20)16(3,4)9-23-13(21)7-5-11(17)18/h5-8,10,15H,9H2,1-4H3,(H,17,18)(H,19,20)/p-1

Property Name	Value
Molecular Formula	C16H22O8
Molecular Weight	341.12
AlogP	0.07
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	130.03
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H22O8

Molecular Weight

341.12

AlogP

0.07

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

130.03

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	71550-60-2
NORMAN SUSDAT
PubChem	172828

Resources

Reference

CAS NUMBER

71550-60-2

NORMAN SUSDAT

PubChem

172828

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

1-ISOPROPYL-2,2-DIMETHYLPROPANE-1,3-DIYL MALEATE

Structure

Physicochemical Descriptors

Cross References