EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40187480

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40187480


InChI Key	IODJLIUJWUFTIH-NNYUYHANSA-N
Smiles	OC12CCCCC31OC1(O)CCCCC1(O2)O3
InChI	InChI=1S/C12H18O5/c13-9-5-1-3-7-11(9)16-10(14)6-2-4-8-12(10,15-9)17-11/h13-14H,1-8H2/t9-,10-,11-,12-/m0/s1

InChI Key

IODJLIUJWUFTIH-NNYUYHANSA-N

Smiles

OC12CCCCC31OC1(O)CCCCC1(O2)O3

InChI

InChI=1S/C12H18O5/c13-9-5-1-3-7-11(9)16-10(14)6-2-4-8-12(10,15-9)17-11/h13-14H,1-8H2/t9-,10-,11-,12-/m0/s1

Property Name	Value
Molecular Formula	C12H18O5
Molecular Weight	242.12
AlogP	0.98
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	68.15
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H18O5

Molecular Weight

242.12

AlogP

0.98

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

68.15

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	33832-15-4
NORMAN SUSDAT
PubChem	12292879
ChemSpider	20044585.0

Resources

Reference

CAS NUMBER

33832-15-4

NORMAN SUSDAT

PubChem

12292879

ChemSpider

20044585.0

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

(4AALPHA,5ABETA,9AALPHA,10ABETA)-OCTAHYDRO-5AH,10AH-4A,9A-EPOXYDIBENZO(B,E)(1,4)DIOXIN-5A,10A-DIOL

Structure

Physicochemical Descriptors

Cross References