EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	46C1PX266N
EPA CompTox	DTXSID60203353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

46C1PX266N

EPA CompTox

DTXSID60203353


InChI Key	ATDAQVMTZXUIJQ-UHFFFAOYSA-N
Smiles	CCCCc1cc2C(=O)C=C(Nc2c3C(=O)C=C(Nc13)C(O)=O)C(O)=O
InChI	InChI=1S/C18H16N2O6/c1-2-3-4-8-5-9-12(21)6-10(17(23)24)20-16(9)14-13(22)7-11(18(25)26)19-15(8)14/h5H,2-4,6-7H2,1H3,(H,23,24)(H,25,26)

InChI Key

ATDAQVMTZXUIJQ-UHFFFAOYSA-N

Smiles

CCCCc1cc2C(=O)C=C(Nc2c3C(=O)C=C(Nc13)C(O)=O)C(O)=O

InChI

InChI=1S/C18H16N2O6/c1-2-3-4-8-5-9-12(21)6-10(17(23)24)20-16(9)14-13(22)7-11(18(25)26)19-15(8)14/h5H,2-4,6-7H2,1H3,(H,23,24)(H,25,26)

Property Name	Value
Molecular Formula	C18H16N2O6
Molecular Weight	356.1
AlogP	2.52
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	133.46
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H16N2O6

Molecular Weight

356.1

AlogP

2.52

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

133.46

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	54867-56-0
NORMAN SUSDAT
FDA SRS	46C1PX266N

Resources

Reference

CAS NUMBER

54867-56-0

NORMAN SUSDAT

FDA SRS

46C1PX266N

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

BUFROLIN

Structure

Physicochemical Descriptors

Cross References