EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	993BF9NXZ3
EPA CompTox	DTXSID5068867

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

993BF9NXZ3

EPA CompTox

DTXSID5068867


InChI Key	QDGJHZNOQSIFAT-UHFFFAOYSA-N
Smiles	Cc1c(Cl)cc(N)c(O)c1
InChI	InChI=1S/C7H8ClNO/c1-4-2-7(10)6(9)3-5(4)8/h2-3,10H,9H2,1H3

InChI Key

QDGJHZNOQSIFAT-UHFFFAOYSA-N

Smiles

Cc1c(Cl)cc(N)c(O)c1

InChI

InChI=1S/C7H8ClNO/c1-4-2-7(10)6(9)3-5(4)8/h2-3,10H,9H2,1H3

Property Name	Value
Molecular Formula	C7H8Cl1N1O1
Molecular Weight	157.03
AlogP	1.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	46.25
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8Cl1N1O1

Molecular Weight

157.03

AlogP

1.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

46.25

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	53524-27-9
NORMAN SUSDAT
FDA SRS	993BF9NXZ3
PubChem	104524
ChemSpider	94363.0

Resources

Reference

CAS NUMBER

53524-27-9

NORMAN SUSDAT

FDA SRS

993BF9NXZ3

PubChem

104524

ChemSpider

94363.0

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

PHENOL, 2-AMINO-4-CHLORO-5-METHYL-

Structure

Physicochemical Descriptors

Cross References