EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WY672D78VW
EPA CompTox	DTXSID60221052

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WY672D78VW

EPA CompTox

DTXSID60221052


InChI Key	ICVMNUSJJHSLLM-UHFFFAOYSA-N
Smiles	CN1C(=O)N(C)c2ncn(CC(=O)OCC(C)(C)Oc3ccc(Cl)cc3)c2C1=O
InChI	InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)10-28-14(25)9-24-11-21-16-15(24)17(26)23(4)18(27)22(16)3/h5-8,11H,9-10H2,1-4H3

InChI Key

ICVMNUSJJHSLLM-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2ncn(CC(=O)OCC(C)(C)Oc3ccc(Cl)cc3)c2C1=O

InChI

InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)10-28-14(25)9-24-11-21-16-15(24)17(26)23(4)18(27)22(16)3/h5-8,11H,9-10H2,1-4H3

Property Name	Value
Molecular Formula	C19H21Cl1N4O5
Molecular Weight	420.12
AlogP	1.49
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	6.0
Polar Surface Area	97.35
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C19H21Cl1N4O5

Molecular Weight

420.12

AlogP

1.49

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

6.0

Polar Surface Area

97.35

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	70788-27-1
NORMAN SUSDAT
FDA SRS	WY672D78VW

Resources

Reference

CAS NUMBER

70788-27-1

NORMAN SUSDAT

FDA SRS

WY672D78VW

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

ACEFYLLINE CLOFIBROL

Structure

Physicochemical Descriptors

Cross References