EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	87L38AY71R
EPA CompTox	DTXSID30159696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

87L38AY71R

EPA CompTox

DTXSID30159696


InChI Key	GVTLDPJNRVMCAL-UHFFFAOYSA-N
Smiles	CCCN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=C(C=C3)Cl
InChI	InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)

InChI Key

GVTLDPJNRVMCAL-UHFFFAOYSA-N

Smiles

CCCN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C14H13Cl1N4O2
Molecular Weight	304.07
AlogP	1.94
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	72.68
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H13Cl1N4O2

Molecular Weight

304.07

AlogP

1.94

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

72.68

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	136145-07-8
NORMAN SUSDAT
FDA SRS	87L38AY71R
PubChem	166553
ChemSpider	145757.0

Resources

Reference

CAS NUMBER

136145-07-8

NORMAN SUSDAT

FDA SRS

87L38AY71R

PubChem

166553

ChemSpider

145757.0

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

AROFYLLINE

Structure

Physicochemical Descriptors

Cross References