EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y7754ATL5E
EPA CompTox	DTXSID30170543

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y7754ATL5E

EPA CompTox

DTXSID30170543


InChI Key	PFQSKXVNBUHPIW-AUWAXLAASA-N
Smiles	COc1c2c3c(C(=O)CC3)c(=O)oc2c2[C@@H]3C[C@H](O)O[C@@H]3Oc2c1
InChI	InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3/t7-,11+,17-/m0/s1

InChI Key

PFQSKXVNBUHPIW-AUWAXLAASA-N

Smiles

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

InChI

InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3/t7-,11+,17-/m0/s1

Property Name	Value
Molecular Formula	C17H14O7
Molecular Weight	330.07
AlogP	1.47
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	95.2
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H14O7

Molecular Weight

330.07

AlogP

1.47

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

95.2

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	17878-54-5
NORMAN SUSDAT
FDA SRS	Y7754ATL5E
PubChem	104825
ChemSpider	94622.0

Resources

Reference

CAS NUMBER

17878-54-5

NORMAN SUSDAT

FDA SRS

Y7754ATL5E

PubChem

104825

ChemSpider

94622.0

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

AFLATOXIN B2A

Structure

Physicochemical Descriptors

Cross References