EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QUI1AZ37K6
EPA CompTox	DTXSID3041584

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QUI1AZ37K6

EPA CompTox

DTXSID3041584


InChI Key	YLFSVIMMRPNPFK-WEQBUNFVSA-N
Smiles	CC1(C)[C@@H](C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
InChI	InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1

InChI Key

YLFSVIMMRPNPFK-WEQBUNFVSA-N

Smiles

CC1(C)[C@@H](C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1

InChI

InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1

Property Name	Value
Molecular Formula	C26H21F6N1O5
Molecular Weight	541.13
AlogP	6.45
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	85.62
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C26H21F6N1O5

Molecular Weight

541.13

AlogP

6.45

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

85.62

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	101007-06-1
NORMAN SUSDAT
FDA SRS	QUI1AZ37K6
PubChem	6436606
ChemSpider	4941233.0

Resources

Reference

CAS NUMBER

101007-06-1

NORMAN SUSDAT

FDA SRS

QUI1AZ37K6

PubChem

6436606

ChemSpider

4941233.0

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

ACRINATHRIN

Structure

Physicochemical Descriptors

Cross References