EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50991131

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50991131


InChI Key	XSBXPCJZPZAVJT-UHFFFAOYSA-N
Smiles	O=C(C)CCC(=O)CC=1C=CC=CC1C
InChI	InChI=1/C13H16O2/c1-10-5-3-4-6-12(10)9-13(15)8-7-11(2)14/h3-6H,7-9H2,1-2H3

InChI Key

XSBXPCJZPZAVJT-UHFFFAOYSA-N

Smiles

O=C(C)CCC(=O)CC=1C=CC=CC1C

InChI

InChI=1/C13H16O2/c1-10-5-3-4-6-12(10)9-13(15)8-7-11(2)14/h3-6H,7-9H2,1-2H3

Property Name	Value
Molecular Formula	C13H16O2
Molecular Weight	204.12
AlogP	2.48
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	34.14
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H16O2

Molecular Weight

204.12

AlogP

2.48

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

34.14

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	70855-13-9
NORMAN SUSDAT
PubChem	3018041

Resources

Reference

CAS NUMBER

70855-13-9

NORMAN SUSDAT

PubChem

3018041

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-(O-TOLYL)HEXANE-2,5-DIONE

Structure

Physicochemical Descriptors

Cross References