EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	85G7CKW372
EPA CompTox	DTXSID30240376

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

85G7CKW372

EPA CompTox

DTXSID30240376


InChI Key	YTAHFGFCIMJWOR-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C(=O)c1cccc(C=O)n1
InChI	InChI=1S/C14H11NO2/c1-10-5-7-11(8-6-10)14(17)13-4-2-3-12(9-16)15-13/h2-9H,1H3

InChI Key

YTAHFGFCIMJWOR-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C(=O)c1cccc(C=O)n1

InChI

InChI=1S/C14H11NO2/c1-10-5-7-11(8-6-10)14(17)13-4-2-3-12(9-16)15-13/h2-9H,1H3

Property Name	Value
Molecular Formula	C14H11N1O2
Molecular Weight	225.08
AlogP	2.43
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	47.03
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H11N1O2

Molecular Weight

225.08

AlogP

2.43

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

47.03

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94071-17-7
NORMAN SUSDAT
FDA SRS	85G7CKW372
PubChem	3023393
ChemSpider	2289611.0

Resources

Reference

CAS NUMBER

94071-17-7

NORMAN SUSDAT

FDA SRS

85G7CKW372

PubChem

3023393

ChemSpider

2289611.0

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

6-(4-METHYLBENZOYL)PYRIDINE-2-CARBALDEHYDE

Structure

Physicochemical Descriptors

Cross References