EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0072198

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0072198


InChI Key	KQBPPKIWYDVYHG-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)c1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N
InChI	InChI=1S/C18H16N2O4/c1-8(2)24-18(23)11-7-12(19)13-14(15(11)20)17(22)10-6-4-3-5-9(10)16(13)21/h3-8H,19-20H2,1-2H3

InChI Key

KQBPPKIWYDVYHG-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)c1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N

InChI

InChI=1S/C18H16N2O4/c1-8(2)24-18(23)11-7-12(19)13-14(15(11)20)17(22)10-6-4-3-5-9(10)16(13)21/h3-8H,19-20H2,1-2H3

Property Name	Value
Molecular Formula	C18H16N2O4
Molecular Weight	324.11
AlogP	2.19
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	112.48
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H16N2O4

Molecular Weight

324.11

AlogP

2.19

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

112.48

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	70917-34-9
NORMAN SUSDAT
PubChem	116939
ChemSpider	99986.0

Resources

Reference

CAS NUMBER

70917-34-9

NORMAN SUSDAT

PubChem

116939

ChemSpider

99986.0

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-ANTHRACENECARBOXYLIC ACID, 1,4-DIAMINO-9,10-DIHYDRO-9,10-DIOXO-, 1-METHYLETHYL ESTER

Structure

Physicochemical Descriptors

Cross References