EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60213235

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60213235


InChI Key	VQBVHVQOXIDVBS-UHFFFAOYSA-N
Smiles	OC(=O)Cc1c(Cl)n(-c2ccccc2)c2ccccc12
InChI	InChI=1S/C16H12ClNO2/c17-16-13(10-15(19)20)12-8-4-5-9-14(12)18(16)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)

InChI Key

VQBVHVQOXIDVBS-UHFFFAOYSA-N

Smiles

OC(=O)Cc1c(Cl)n(-c2ccccc2)c2ccccc12

InChI

InChI=1S/C16H12ClNO2/c17-16-13(10-15(19)20)12-8-4-5-9-14(12)18(16)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)

Property Name	Value
Molecular Formula	C16H12Cl1N1O2
Molecular Weight	285.06
AlogP	3.91
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	42.23
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H12Cl1N1O2

Molecular Weight

285.06

AlogP

3.91

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

42.23

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	64611-73-0
NORMAN SUSDAT
PubChem	99603
ChemSpider	89987.0

Resources

Reference

CAS NUMBER

64611-73-0

NORMAN SUSDAT

PubChem

99603

ChemSpider

89987.0

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

1H-INDOLE-3-ACETIC ACID, 2-CHLORO-1-PHENYL-

Structure

Physicochemical Descriptors

Cross References