EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	45I1K5482V
EPA CompTox	DTXSID4020034

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

45I1K5482V

EPA CompTox

DTXSID4020034


InChI Key	WYIWLDSPNDMZIT-BTKFHORUSA-N
Smiles	COc1c2c3c([C@@H](O)CC3)c(=O)oc2c2[C@@H]3C=CO[C@@H]3Oc2c1
InChI	InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9-,17+/m0/s1

InChI Key

WYIWLDSPNDMZIT-BTKFHORUSA-N

Smiles

COc1c2c3c([C@@H](O)CC3)c(=O)oc2c2[C@@H]3C=CO[C@@H]3Oc2c1

InChI

InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9-,17+/m0/s1

Property Name	Value
Molecular Formula	C17H14O6
Molecular Weight	314.08
AlogP	2.13
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	78.13
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H14O6

Molecular Weight

314.08

AlogP

2.13

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

78.13

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	29611-03-8
NORMAN SUSDAT
FDA SRS	45I1K5482V
PubChem	5284338
ChemSpider	4447420.0

Resources

Reference

CAS NUMBER

29611-03-8

NORMAN SUSDAT

FDA SRS

45I1K5482V

PubChem

5284338

ChemSpider

4447420.0

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

AFLATOXICOL

Structure

Physicochemical Descriptors

Cross References