EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8058322

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8058322


InChI Key	IKNXXTIMVROREQ-WXXKFALUNA-N
Smiles	[O-]C(=O)/C=C/C(=O)[O-].CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1
InChI	InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3/t19-/m0/s1

InChI Key

IKNXXTIMVROREQ-WXXKFALUNA-N

Smiles

[O-]C(=O)/C=C/C(=O)[O-].CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1

InChI

InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3/t19-/m0/s1

Property Name	Value
Molecular Formula	C19H24Cl1N3O2
Molecular Weight	361.16
AlogP	4.35
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	47.36
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H24Cl1N3O2

Molecular Weight

361.16

AlogP

4.35

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

47.36

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	174212-12-5
NORMAN SUSDAT
ChemSpider	11677302.0

Resources

Reference

CAS NUMBER

174212-12-5

NORMAN SUSDAT

ChemSpider

11677302.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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