EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q785YW5DRD
EPA CompTox	DTXSID80879478

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q785YW5DRD

EPA CompTox

DTXSID80879478


InChI Key	NHOCEIKFQXQFMX-UHFFFAOYSA-N
Smiles	O=C(OC(OC(=O)C)C=1OC=CC1)C
InChI	InChI=1/C9H10O5/c1-6(10)13-9(14-7(2)11)8-4-3-5-12-8/h3-5,9H,1-2H3

InChI Key

NHOCEIKFQXQFMX-UHFFFAOYSA-N

Smiles

O=C(OC(OC(=O)C)C=1OC=CC1)C

InChI

InChI=1/C9H10O5/c1-6(10)13-9(14-7(2)11)8-4-3-5-12-8/h3-5,9H,1-2H3

Property Name	Value
Molecular Formula	C9H10O5
Molecular Weight	198.05
AlogP	1.4
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	65.74
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H10O5

Molecular Weight

198.05

AlogP

1.4

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

65.74

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	613-75-2
NORMAN SUSDAT
FDA SRS	Q785YW5DRD
PubChem	69181

Resources

Reference

CAS NUMBER

613-75-2

NORMAN SUSDAT

FDA SRS

Q785YW5DRD

PubChem

69181

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

FURFURYLIDENE DI(ACETATE)

Structure

Physicochemical Descriptors

Cross References