EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P81DUK4Q2L
EPA CompTox	DTXSID20203672

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P81DUK4Q2L

EPA CompTox

DTXSID20203672


InChI Key	RJNCJTROKRDRBW-TZMCWYRMSA-N
Smiles	CN1CC(=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)O
InChI	InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1

InChI Key

RJNCJTROKRDRBW-TZMCWYRMSA-N

Smiles

CN1CC(=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)O

InChI

InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1

Property Name	Value
Molecular Formula	C16H16N2O2
Molecular Weight	268.12
AlogP	2.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	56.33
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H16N2O2

Molecular Weight

268.12

AlogP

2.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

56.33

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	5516-88-1
NORMAN SUSDAT
FDA SRS	P81DUK4Q2L
PubChem	46173184
ChemSpider	20388.0

Resources

Reference

CAS NUMBER

5516-88-1

NORMAN SUSDAT

FDA SRS

P81DUK4Q2L

PubChem

46173184

ChemSpider

20388.0

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

PASPALIC ACID

Structure

Physicochemical Descriptors

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