EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CVS5KHM2SL
EPA CompTox	DTXSID30220138

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CVS5KHM2SL

EPA CompTox

DTXSID30220138


InChI Key	MNAMDFQYYYJMKZ-UHFFFAOYSA-N
Smiles	OCCNC1=C(Cl)C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C12H10ClNO3/c13-9-10(14-5-6-15)12(17)8-4-2-1-3-7(8)11(9)16/h1-4,14-15H,5-6H2

InChI Key

MNAMDFQYYYJMKZ-UHFFFAOYSA-N

Smiles

OCCNC1=C(Cl)C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C12H10ClNO3/c13-9-10(14-5-6-15)12(17)8-4-2-1-3-7(8)11(9)16/h1-4,14-15H,5-6H2

Property Name	Value
Molecular Formula	C12H10Cl1N1O3
Molecular Weight	251.03
AlogP	1.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	66.4
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H10Cl1N1O3

Molecular Weight

251.03

AlogP

1.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

66.4

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	69844-34-4
NORMAN SUSDAT
FDA SRS	CVS5KHM2SL
PubChem	97529
ChemSpider	889.0

Resources

Reference

CAS NUMBER

69844-34-4

NORMAN SUSDAT

FDA SRS

CVS5KHM2SL

PubChem

97529

ChemSpider

889.0

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...

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Last update: Monday, 3 November 2025

2-CHLORO-3-((2-HYDROXYETHYL)AMINO)-1,4-NAPHTHOQUINONE

Structure

Physicochemical Descriptors

Cross References