EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40143046

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40143046


InChI Key	SYZOREHQSLMKDW-NSHDSACASA-N
Smiles	CCc1c(cc(cc1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O
InChI	InChI=1S/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17)/t11-/m0/s1

InChI Key

SYZOREHQSLMKDW-NSHDSACASA-N

Smiles

CCc1c(cc(cc1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O

InChI

InChI=1S/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17)/t11-/m0/s1

Property Name	Value
Molecular Formula	C13H18N4O5
Molecular Weight	310.13
AlogP	0.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	172.25
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H18N4O5

Molecular Weight

310.13

AlogP

0.23

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

172.25

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	100234-69-3
NORMAN SUSDAT
PubChem	127503
ChemSpider	113126.0

Resources

Reference

CAS NUMBER

100234-69-3

NORMAN SUSDAT

PubChem

127503

ChemSpider

113126.0

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

RESORCINOMYCIN B

Structure

Physicochemical Descriptors

Cross References