Cystine dihydrochloride

Name: Cystine dihydrochloride (CAS 30925-07-6) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 30925-07-6 · C₆H₁₄Cl₂N₂O₄S₂ · MW 313.2 g/mol

模型视图

3D球棍模型
3D骨架模型
3D空间填充模型
二维结构

关于 Cystine dihydrochloride

Cystine dihydrochloride 是一种化学品，登记号为 CAS 30925-07-6，分子式为 C₆H₁₄Cl₂N₂O₄S₂，摩尔质量为 313.2 g/mol。

该分子包含 30 个原子，通过 27 个化学键连接。该化合物的完整系统 IUPAC 名称为 (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;dihydrochloride。上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面，极性表面积 PSA = 177 Å²，6 个氢键供体和 8 个氢键受体。这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质

Molecular formula	C₆H₁₄Cl₂N₂O₄S₂
Molar mass	313.2 g/mol
IUPAC	(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;dihydrochloride
SMILES	`C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N.Cl.Cl`
InChIKey	`HHGZUQPEIHGQST-RGVONZFCSA-N`
logP (XLogP3)	—
PSA	177 Å²
HBD / HBA	6 / 8
PubChem CID	CID 21121987 ↗

GHS 安全

信号词: 危险

GHS05

H314 — 造成严重皮肤灼伤和眼损伤

H318 — 造成严重眼损伤

科学文献

Brak articles naukowych dla CAS 30925-07-6 w PubMed / OpenAlex / Semantic Scholar.

同义词

L-Cystine dihydrochloride · 30925-07-6 · L-Cystine, dihydrochloride · cystine dihydrochloride · L-Cystine HCl · WFN1A47EIG · EINECS 250-391-9 · L-CYSTINE, HYDROCHLORIDE (1:2) · RefChem:581401 · DTXCID401765572 · 250-391-9 · L-CYSTINE 2HCL · MFCD00070399 · L-Cystine (dihydrochloride) · L-Cystine (hydrochloride)

数据来源

📊 PubChem CID 21121987 — NIH
🔬 NIST WebBook — 光谱
💊 ChEMBL — 生物活性

相关分子

Ibuprofen (CAS 15687-27-1) CAS 15687-27-1 · C13H18O2 Nitric acid [C > 70 %] (CAS 7697-37-2) CAS 7697-37-2 · HNO3 Chloroform (CAS 67-66-3) CAS 67-66-3 · CHCl3 1,2-dichloroethane (CAS 107-06-2) CAS 107-06-2 · C2H4Cl2 Water (CAS 7732-18-5) CAS 7732-18-5 · H2O Perfluorooctane sulfonic acid (CAS 2795-39-3) CAS 2795-39-3 · C₈F₁₇KO₃S

📜 许可与来源PREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94+UFF force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 3 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035. doi:10.1021/ja00051a040
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/21121987
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

Cystine dihydrochloride (CAS 30925-07-6), C6H14Cl2N2O4S2 - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N O S), MolGod STL preview

MG-STL-30925-07-6-ENGRAVED · 380,498 △ · 18 MB · SHA-256 c7ba639560e55885

下载 3D 模型 · ENGRAVED · C H Cl N O S

Cystine dihydrochloride (CAS 30925-07-6), C6H14Cl2N2O4S2 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-30925-07-6-NORMAL · 12,384 △ · 605 KB · SHA-256 bc5a12a4954ad8e7

下载 3D 模型

模型: Cystine dihydrochloride · 30925-07-6
InChIKey: HHGZUQPEIHGQST-RGVONZFCSA-N
许可协议: CC BY-SA 4.0 International (来源权利未确定 — 尚未授予)
署名: MolGod Scientific — Cystine dihydrochloride (CAS 30925-07-6)
许可与来源记录: Cystine dihydrochloride (CAS 30925-07-6) →
MolGod 分子记录: Cystine dihydrochloride →
源数据: PubChem CID 21121987 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): bc5a12a4954ad8e79ff17071089476e2268c66fca5e70cb359edfea9d30931c8
MD5 (STL): defdd96bb363ebb550fc2f8cd131ba39
模型标识符: MG-STL-30925-07-6
转换: MolGod Scientific 球棍模型网格
更改: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: 尚未发布

📄 下载 3D 模型 (605 KB)📄 下载 3D 模型 · ENGRAVED · C H Cl N O S · (18 MB)

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。