EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	112ZF04MPX
EPA CompTox	DTXSID501019900

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

112ZF04MPX

EPA CompTox

DTXSID501019900


InChI Key	DFFWZNDCNBOKDI-KTKRTIGZSA-N
Smiles	OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
InChI	InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-

InChI Key

DFFWZNDCNBOKDI-KTKRTIGZSA-N

Smiles

OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1

InChI

InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-

Property Name	Value
Molecular Formula	C11H12O5
Molecular Weight	224.07
AlogP	0.84
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	91.67
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H12O5

Molecular Weight

224.07

AlogP

0.84

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

91.67

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	104273-73-6
NORMAN SUSDAT
FDA SRS	112ZF04MPX
PubChem	14371531
ChemSpider	10469309.0

Resources

Reference

CAS NUMBER

104273-73-6

NORMAN SUSDAT

FDA SRS

112ZF04MPX

PubChem

14371531

ChemSpider

10469309.0

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

TRINEXAPAC

Structure

Physicochemical Descriptors

Cross References