EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	95QK29S8TS
EPA CompTox	DTXSID50863526

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

95QK29S8TS

EPA CompTox

DTXSID50863526


InChI Key	VZXYUKHHAOELFM-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C=Nc2cccc(Cl)c2C
InChI	InChI=1S/C15H14ClNO/c1-11-14(16)4-3-5-15(11)17-10-12-6-8-13(18-2)9-7-12/h3-10H,1-2H3

InChI Key

VZXYUKHHAOELFM-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C=Nc2cccc(Cl)c2C

InChI

InChI=1S/C15H14ClNO/c1-11-14(16)4-3-5-15(11)17-10-12-6-8-13(18-2)9-7-12/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C15H14Cl1N1O1
Molecular Weight	259.08
AlogP	4.41
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	21.59
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H14Cl1N1O1

Molecular Weight

259.08

AlogP

4.41

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

21.59

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	5375-49-5
NORMAN SUSDAT
FDA SRS	95QK29S8TS

Resources

Reference

CAS NUMBER

5375-49-5

NORMAN SUSDAT

FDA SRS

95QK29S8TS

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

5,6-DIHYDRODIHYDROXYCARBARYL

Structure

Physicochemical Descriptors

Cross References