EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H3214Y96LP
EPA CompTox	DTXSID70420110

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H3214Y96LP

EPA CompTox

DTXSID70420110


InChI Key	ZFOMKMMPBOQKMC-KXUCPTDWSA-N
Smiles	C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O
InChI	InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1

InChI Key

ZFOMKMMPBOQKMC-KXUCPTDWSA-N

Smiles

C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O

InChI

InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1

Property Name	Value
Molecular Formula	C12H21N3O3
Molecular Weight	255.16
AlogP	1.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	108.27
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H21N3O3

Molecular Weight

255.16

AlogP

1.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

108.27

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	448235-52-7
NORMAN SUSDAT
FDA SRS	H3214Y96LP
PubChem	5460671
ChemSpider	4574156.0

Resources

Reference

CAS NUMBER

448235-52-7

NORMAN SUSDAT

FDA SRS

H3214Y96LP

PubChem

5460671

ChemSpider

4574156.0

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

PYRROLYSINE

Structure

Physicochemical Descriptors

Cross References