EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AW9FQB8XRR
EPA CompTox	DTXSID90186004

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AW9FQB8XRR

EPA CompTox

DTXSID90186004


InChI Key	XHWWVXZEALFXQA-UHFFFAOYSA-N
Smiles	Cc1cc(Cl)c2C(=O)c3c(cccc3)C(=O)c2c1N
InChI	InChI=1S/C15H10ClNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3

InChI Key

XHWWVXZEALFXQA-UHFFFAOYSA-N

Smiles

Cc1cc(Cl)c2C(=O)c3c(cccc3)C(=O)c2c1N

InChI

InChI=1S/C15H10ClNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3

Property Name	Value
Molecular Formula	C15H10Cl1N1O2
Molecular Weight	271.04
AlogP	3.01
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	60.16
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H10Cl1N1O2

Molecular Weight

271.04

AlogP

3.01

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

60.16

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	3225-97-6
NORMAN SUSDAT
FDA SRS	AW9FQB8XRR
PubChem	18593
ChemSpider	17560.0

Resources

Reference

CAS NUMBER

3225-97-6

NORMAN SUSDAT

FDA SRS

AW9FQB8XRR

PubChem

18593

ChemSpider

17560.0

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

1-AMINO-4-CHLORO-2-METHYLANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References