EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	903T7H7CP1
EPA CompTox	DTXSID60873914

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

903T7H7CP1

EPA CompTox

DTXSID60873914


InChI Key	AESFGSJWSUZRGW-UHFFFAOYSA-N
Smiles	CC(=O)Oc1ccc(OC(C)=O)c(OC(C)=O)c1
InChI	InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3

InChI Key

AESFGSJWSUZRGW-UHFFFAOYSA-N

Smiles

CC(=O)Oc1ccc(OC(C)=O)c(OC(C)=O)c1

InChI

InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C12H12O6
Molecular Weight	252.06
AlogP	1.46
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	78.9
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H12O6

Molecular Weight

252.06

AlogP

1.46

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

78.9

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	613-03-6
NORMAN SUSDAT
FDA SRS	903T7H7CP1
PubChem	69169
ChemSpider	62384.0

Resources

Reference

CAS NUMBER

613-03-6

NORMAN SUSDAT

FDA SRS

903T7H7CP1

PubChem

69169

ChemSpider

62384.0

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

1,2,4-BENZENETRIACETATE

Structure

Physicochemical Descriptors

Cross References