EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	866P45Y84S
EPA CompTox	DTXSID2062454

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

866P45Y84S

EPA CompTox

DTXSID2062454


InChI Key	OJOBTAOGJIWAGB-UHFFFAOYSA-N
Smiles	C1=C(C=C(C(=C1OC)O)OC)C(C)=O
InChI	InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3

InChI Key

OJOBTAOGJIWAGB-UHFFFAOYSA-N

Smiles

C1=C(C=C(C(=C1OC)O)OC)C(C)=O

InChI

InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3

Property Name	Value
Molecular Formula	C10H12O4
Molecular Weight	196.07
AlogP	1.61
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.76
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H12O4

Molecular Weight

196.07

AlogP

1.61

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

55.76

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2478-38-8
NORMAN SUSDAT
FDA SRS	866P45Y84S
PubChem	17198
ChemSpider	16280.0

Resources

Reference

CAS NUMBER

2478-38-8

NORMAN SUSDAT

FDA SRS

866P45Y84S

PubChem

17198

ChemSpider

16280.0

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, 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

ACETOSYRINGONE

Structure

Physicochemical Descriptors

Cross References